TDI-10229

CAT: 0607-BA5085-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No

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CAT#:0607-BA5085-5.1Size:1 mL (10 mM in DMSO)

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

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CAS Number

2810887-45-5

Form

A solid

Molecular Formula

C16H16ClN5

Molecular Weight

313.78

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

4-Chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-yl]pyrimidin-2-amine

CAS Number	2810887-45-5
PubChem CID	156612922
IUPAC Name	4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine
Molecular Formula	C16H16ClN5
Molecular Weight	313.78
XLogP	3.1
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	22
Formal Charge	0
Complexity	362

SMILES

CC1=C(C(=NN1C)C2=CC(=NC(=N2)N)Cl)CC3=CC=CC=C3

InChI

InChI=1S/C16H16ClN5/c1-10-12(8-11-6-4-3-5-7-11)15(21-22(10)2)13-9-14(17)20-16(18)19-13/h3-7,9H,8H2,1-2H3,(H2,18,19,20)

InChIKey

VSMTYSWGHKYXOF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2810887-45-5

CID: 156612922

Formula: C16H16ClN5

MW: 313.78

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	313.78
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	313.1094232
Monoisotopic Mass	313.1094232
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	362
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