N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide

C26H24Cl2N4O4 — CID 505294

About N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide

N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505294) has the molecular formula C26H24Cl2N4O4 and a molecular weight of 527.41 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
• PubChem CID: 505294
• Molecular Formula: C26H24Cl2N4O4
• Molecular Weight: 527.41 g/mol
• Exact Mass: 526.12
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
• SMILES: COc1cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)ccc1C(=O)N1CCCC1
• InChI: InChI=1S/C26H24Cl2N4O4/c1-36-23-14-18(6-7-19(23)26(35)31-11-2-3-12-31)32(16-17-5-8-20(27)21(28)13-17)24(34)15-22(33)25-29-9-4-10-30-25/h4-10,13-14H,2-3,11-12,15-16H2,1H3
• InChIKey: MQAYZPGARGOSAL-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 92.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505294) is N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.

What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is COc1cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)ccc1C(=O)N1CCCC1.

What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?

The InChIKey is MQAYZPGARGOSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O4/c1-36-23-14-18(6-7-19(23)26(35)31-11-2-3-12-31)32(16-17-5-8-20(27)21(28)13-17)24(34)15-22(33)25-29-9-4-10-30-25/h4-10,13-14H,2-3,11-12,15-16H2,1H3.

What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?

N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 527.41 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).