2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide

C12H10N6OS — CID 44613572

IUPAC2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide
SMILESNc1ncc(C(=O)Nc2nc3ccccc3s2)c(N)n1
InChIInChI=1S/C12H10N6OS/c13-9-6(5-15-11(14)17-9)10(19)18-12-16-7-3-1-2-4-8(7)20-12/h1-5H,(H,16,18,19)(H4,13,14,15,17)
InChIKeyVVVCFARUYJZBGP-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.50
Rot. Bonds2

About 2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide

2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide (PubChem CID 44613572) has the molecular formula C12H10N6OS and a molecular weight of 286.32 g/mol. Its IUPAC name is 2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide
PubChem CID44613572
Molecular FormulaC12H10N6OS
Molecular Weight286.32 g/mol
Exact Mass286.06
IUPAC Name2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide
SMILESNc1ncc(C(=O)Nc2nc3ccccc3s2)c(N)n1
InChIInChI=1S/C12H10N6OS/c13-9-6(5-15-11(14)17-9)10(19)18-12-16-7-3-1-2-4-8(7)20-12/h1-5H,(H,16,18,19)(H4,13,14,15,17)
InChIKeyVVVCFARUYJZBGP-UHFFFAOYSA-N
XLogP1.50
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-{6-[2-(Methylsulfanyl)pyrimidin-4-Yl]-1,3-Benzothiazol-2-Yl}acetamide
CID 25183031
N-(6-acetamido-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 958632
N-[Benzo[d]thiazol-2-yl]nicotinamide
CID 571618
1-[2-(1,3-Benzothiazol-2-ylamino)-4,6-dimethylpyrimidin-5-yl]ethanone
CID 939124
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyridine-3-carboxamide
CID 2486876
2-Amino-benzothiazole-6-carboxylic acid (3-methyl-pyridin-2-yl)-amide
CID 652148
2-(1,3-benzothiazol-2-ylsulfanyl)-N-pyrimidin-2-ylacetamide
CID 665184
N-(1,3-benzothiazol-2-yl)pyrazine-2-carboxamide
CID 1752111
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide
CID 1258198
N-(6-(2-(3-Methoxypropoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182024
N-(6-(2-benzylpyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182146
N-(6-(2-(Benzylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182285

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide (CID 44613572) is 2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide is Nc1ncc(C(=O)Nc2nc3ccccc3s2)c(N)n1.
What is the InChIKey of 2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide?
The InChIKey is VVVCFARUYJZBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6OS/c13-9-6(5-15-11(14)17-9)10(19)18-12-16-7-3-1-2-4-8(7)20-12/h1-5H,(H,16,18,19)(H4,13,14,15,17).
What are the key properties of 2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide?
2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide has a molecular weight of 286.32 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 44613572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).