N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C21H19N5O3S — CID 135896238

About N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135896238) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 135896238
• Molecular Formula: C21H19N5O3S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.12
• IUPAC Name: N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: C[C@H]1CC(=O)c2cnc(NC(=O)CSc3nc(-c4ccccc4)cc(=O)[nH]3)nc2C1
• InChI: InChI=1S/C21H19N5O3S/c1-12-7-16-14(17(27)8-12)10-22-20(23-16)25-19(29)11-30-21-24-15(9-18(28)26-21)13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,24,26,28)(H,22,23,25,29)/t12-/m1/s1
• InChIKey: IPTNGKGXMZNUGF-GFCCVEGCSA-N
• XLogP: 2.72
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135896238) is N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is C[C@H]1CC(=O)c2cnc(NC(=O)CSc3nc(-c4ccccc4)cc(=O)[nH]3)nc2C1.

What is the InChIKey of N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is IPTNGKGXMZNUGF-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-12-7-16-14(17(27)8-12)10-22-20(23-16)25-19(29)11-30-21-24-15(9-18(28)26-21)13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,24,26,28)(H,22,23,25,29)/t12-/m1/s1.

What are the key properties of N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 421.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7R)-7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135896238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).