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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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).