4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide

C22H16N6O2S — CID 22225431

IUPAC4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
SMILESCc1nc(Sc2nc3ccccc3[nH]2)nc2c1ccc(=O)n2-c1ccc(C(N)=O)cc1
InChIInChI=1S/C22H16N6O2S/c1-12-15-10-11-18(29)28(14-8-6-13(7-9-14)19(23)30)20(15)27-21(24-12)31-22-25-16-4-2-3-5-17(16)26-22/h2-11H,1H3,(H2,23,30)(H,25,26)
InChIKeyHOPFRSVREKJZFU-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.22
Rot. Bonds4

About 4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide

4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide (PubChem CID 22225431) has the molecular formula C22H16N6O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide.

Molecular Properties

Compound Name4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
PubChem CID22225431
Molecular FormulaC22H16N6O2S
Molecular Weight428.48 g/mol
Exact Mass428.11
IUPAC Name4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
SMILESCc1nc(Sc2nc3ccccc3[nH]2)nc2c1ccc(=O)n2-c1ccc(C(N)=O)cc1
InChIInChI=1S/C22H16N6O2S/c1-12-15-10-11-18(29)28(14-8-6-13(7-9-14)19(23)30)20(15)27-21(24-12)31-22-25-16-4-2-3-5-17(16)26-22/h2-11H,1H3,(H2,23,30)(H,25,26)
InChIKeyHOPFRSVREKJZFU-UHFFFAOYSA-N
XLogP3.22
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 779801
4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
CID 22225390
4-(1H-benzimidazol-2-yl)benzamide
CID 56736972
benzene-1,4-dicarboxamide;2-phenyl-1H-benzimidazole
CID 67481934
4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide
CID 22225212
6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid
CID 62240073
6-(1H-benzimidazol-2-ylsulfanyl)pyrazin-2-amine
CID 80647029
3-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-5-oxo-2H-furan-2-carboxylic acid
CID 18758516
5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 102066972
N-(4-carbamoylphenyl)-1H-benzimidazole-2-carboxamide
CID 110468823
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7755963
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide?
The IUPAC name of 4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide (CID 22225431) is 4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide.
What is the SMILES notation for 4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide?
The canonical SMILES for 4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide is Cc1nc(Sc2nc3ccccc3[nH]2)nc2c1ccc(=O)n2-c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide?
The InChIKey is HOPFRSVREKJZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2S/c1-12-15-10-11-18(29)28(14-8-6-13(7-9-14)19(23)30)20(15)27-21(24-12)31-22-25-16-4-2-3-5-17(16)26-22/h2-11H,1H3,(H2,23,30)(H,25,26).
What are the key properties of 4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide?
4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide has a molecular weight of 428.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-benzimidazol-2-ylsulfanyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide is sourced from PubChem (CID 22225431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).