6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

C24H23ClN6O3S — CID 176692114

About 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692114) has the molecular formula C24H23ClN6O3S and a molecular weight of 511.01 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692114
• Molecular Formula: C24H23ClN6O3S
• Molecular Weight: 511.01 g/mol
• Exact Mass: 510.12
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(-c3ccc(=O)[nH]c3)nc12
• InChI: InChI=1S/C24H23ClN6O3S/c1-12-9-15(13(2)27-17-6-7-18(25)28-21(17)23(33)30-35-4)20-16(10-12)24(34)31(3)22(29-20)14-5-8-19(32)26-11-14/h5-11,13,27H,1-4H3,(H,26,32)(H,30,33)
• InChIKey: BWUSYONCIOISAL-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.01
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692114) is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(-c3ccc(=O)[nH]c3)nc12.

What is the InChIKey of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The InChIKey is BWUSYONCIOISAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3S/c1-12-9-15(13(2)27-17-6-7-18(25)28-21(17)23(33)30-35-4)20-16(10-12)24(34)31(3)22(29-20)14-5-8-19(32)26-11-14/h5-11,13,27H,1-4H3,(H,26,32)(H,30,33).

What are the key properties of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 511.01 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(6-oxo-1H-pyridin-3-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).