4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide

C30H29N5O4 — CID 46247888

About 4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide

4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 46247888) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is 4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 46247888
• Molecular Formula: C30H29N5O4
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.22
• IUPAC Name: 4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
• SMILES: Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(Cc3cc(=O)n4c(C)cccc4n3)c2=O)cc1
• InChI: InChI=1S/C30H29N5O4/c1-20-12-14-22(15-13-20)18-31-27(36)11-6-16-33-29(38)24-8-3-4-9-25(24)34(30(33)39)19-23-17-28(37)35-21(2)7-5-10-26(35)32-23/h3-5,7-10,12-15,17H,6,11,16,18-19H2,1-2H3,(H,31,36)
• InChIKey: AVKKBIVMRCOKGB-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 107.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?

The IUPAC name of 4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide (CID 46247888) is 4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide.

What is the SMILES notation for 4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?

The canonical SMILES for 4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(Cc3cc(=O)n4c(C)cccc4n3)c2=O)cc1.

What is the InChIKey of 4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?

The InChIKey is AVKKBIVMRCOKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-20-12-14-22(15-13-20)18-31-27(36)11-6-16-33-29(38)24-8-3-4-9-25(24)34(30(33)39)19-23-17-28(37)35-21(2)7-5-10-26(35)32-23/h3-5,7-10,12-15,17H,6,11,16,18-19H2,1-2H3,(H,31,36).

What are the key properties of 4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?

4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 523.59 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 46247888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).