Pyrimethamine-d3

CAT: 0572-TRC-P997242-1MGSize: 1 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-P997242-1MGSize:1 mg

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CAS Number

1189936-99-9

Synonyms

5-(4-Chlorophenyl)-6-ethyl-d3-2,4-pyrimidinediamine; 2,4-Diamino-5-(4-chlorophenyl)-6-ethyl-d3-pyrimidine; Chloridin-d3; Chloridine-d3; Malocide-d3; Pirimecidan-d3; Pirimetamin-d3; NSC 3061-d3; RP 4753-d3;

Hazard Statement

Harmful if swallowed.

Purity

>95% (HPLC)

Smiles

NC(N=C1CC([2H])([2H])[2H])=NC(N)=C1C2=CC=C(Cl)C=C2

Molecular Formula

C12H10D3ClN4

Molecular Weight

251.73

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

Pyrimethamine-d3

CAS Number	1189936-99-9
PubChem CID	45040307
IUPAC Name	5-(4-chlorophenyl)-6-(2,2,2-trideuterioethyl)pyrimidine-2,4-diamine
Molecular Formula	C12H13ClN4
Molecular Weight	251.73
XLogP	2.7
Topological Polar Surface Area	77.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	243

SMILES

[2H]C([2H])([2H])CC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)/i1D3

InChIKey

WKSAUQYGYAYLPV-FIBGUPNXSA-N

Chemical Structure

2D Structure

CAS: 1189936-99-9

CID: 45040307

Formula: C12H13ClN4

MW: 251.73

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	251.73
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	251.1017044
Monoisotopic Mass	251.1017044
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	243
Isotope Atom Count	3
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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