N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide

C28H33ClN4O4 — CID 16801019

About N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide

N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide (PubChem CID 16801019) has the molecular formula C28H33ClN4O4 and a molecular weight of 525.05 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
• PubChem CID: 16801019
• Molecular Formula: C28H33ClN4O4
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.22
• IUPAC Name: N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
• SMILES: O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O)NCc1ccccc1Cl
• InChI: InChI=1S/C28H33ClN4O4/c29-23-14-6-4-10-20(23)18-30-25(34)16-8-9-17-32-27(36)22-13-5-7-15-24(22)33(28(32)37)19-26(35)31-21-11-2-1-3-12-21/h4-7,10,13-15,21H,1-3,8-9,11-12,16-19H2,(H,30,34)(H,31,35)
• InChIKey: JHPCVMQVSQLUIT-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide (CID 16801019) is N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide is O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O)NCc1ccccc1Cl.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

The InChIKey is JHPCVMQVSQLUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4/c29-23-14-6-4-10-20(23)18-30-25(34)16-8-9-17-32-27(36)22-13-5-7-15-24(22)33(28(32)37)19-26(35)31-21-11-2-1-3-12-21/h4-7,10,13-15,21H,1-3,8-9,11-12,16-19H2,(H,30,34)(H,31,35).

What are the key properties of N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide has a molecular weight of 525.05 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide is sourced from PubChem (CID 16801019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).