2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C29H23ClN6O4S — CID 4258828

About 2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 4258828) has the molecular formula C29H23ClN6O4S and a molecular weight of 587.06 g/mol. Its IUPAC name is 2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• PubChem CID: 4258828
• Molecular Formula: C29H23ClN6O4S
• Molecular Weight: 587.06 g/mol
• Exact Mass: 586.12
• IUPAC Name: 2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCc4cc(=O)n5cc(Cl)ccc5n4)N3C2=O)cc1
• InChI: InChI=1S/C29H23ClN6O4S/c1-40-20-9-6-17(7-10-20)14-31-25(37)13-23-28(39)36-27(33-23)21-4-2-3-5-22(21)34-29(36)41-16-19-12-26(38)35-15-18(30)8-11-24(35)32-19/h2-12,15,23H,13-14,16H2,1H3,(H,31,37)
• InChIKey: URPYYIVRVUTDQI-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 117.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.06
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 4258828) is 2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCc4cc(=O)n5cc(Cl)ccc5n4)N3C2=O)cc1.

What is the InChIKey of 2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The InChIKey is URPYYIVRVUTDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN6O4S/c1-40-20-9-6-17(7-10-20)14-31-25(37)13-23-28(39)36-27(33-23)21-4-2-3-5-22(21)34-29(36)41-16-19-12-26(38)35-15-18(30)8-11-24(35)32-19/h2-12,15,23H,13-14,16H2,1H3,(H,31,37).

What are the key properties of 2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 587.06 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 4258828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).