N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide

C29H30ClN3O3 — CID 2134273

About N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide

N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide (PubChem CID 2134273) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide
• PubChem CID: 2134273
• Molecular Formula: C29H30ClN3O3
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.20
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide
• SMILES: Cc1cc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c(C)c1
• InChI: InChI=1S/C29H30ClN3O3/c1-19-15-20(2)24(21(3)16-19)18-33-26-12-7-5-10-23(26)28(35)32(29(33)36)14-8-13-27(34)31-17-22-9-4-6-11-25(22)30/h4-7,9-12,15-16H,8,13-14,17-18H2,1-3H3,(H,31,34)
• InChIKey: PZNGDNQUDRBUSX-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 73.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide (CID 2134273) is N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide is Cc1cc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c(C)c1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide?

The InChIKey is PZNGDNQUDRBUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-19-15-20(2)24(21(3)16-19)18-33-26-12-7-5-10-23(26)28(35)32(29(33)36)14-8-13-27(34)31-17-22-9-4-6-11-25(22)30/h4-7,9-12,15-16H,8,13-14,17-18H2,1-3H3,(H,31,34).

What are the key properties of N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide?

N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide has a molecular weight of 504.03 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide is sourced from PubChem (CID 2134273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).