TH588

CAT: 0127-BUP05814-01Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05814-01Size:2 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1609960-31-7

Purity

=95%

Smiles

Nc1nc(NC2CC2)cc(n1)-c1cccc(Cl)c1Cl

Chemical Information

N~4~-Cyclopropyl-6-(2,3-Dichlorophenyl)pyrimidine-2,4-Diamine

CAS Number	1609960-31-7
PubChem CID	73389731
IUPAC Name	4-N-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine
Molecular Formula	C13H12Cl2N4
Molecular Weight	295.16
XLogP	3.6
Topological Polar Surface Area	63.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	19
Formal Charge	0
Complexity	313

SMILES

C1CC1NC2=NC(=NC(=C2)C3=C(C(=CC=C3)Cl)Cl)N

InChI

InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)

InChIKey

PNMYJIOQIAEYQL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1609960-31-7

CID: 73389731

Formula: C13H12Cl2N4

MW: 295.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	295.16
XLogP3	3.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	294.0439018
Monoisotopic Mass	294.0439018
Topological Polar Surface Area	63.8 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	313
Isotope Atom Count	0
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