ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

C25H32Cl2N4O4 — CID 42821649

About ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821649) has the molecular formula C25H32Cl2N4O4 and a molecular weight of 523.46 g/mol. Its IUPAC name is ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42821649
• Molecular Formula: C25H32Cl2N4O4
• Molecular Weight: 523.46 g/mol
• Exact Mass: 522.18
• IUPAC Name: ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCC)=C1CN1CCCN(C(=O)CC)CC1
• InChI: InChI=1S/C25H32Cl2N4O4/c1-4-10-31-20(16-29-11-7-12-30(14-13-29)21(32)5-2)22(24(33)35-6-3)23(28-25(31)34)17-8-9-18(26)19(27)15-17/h4,8-9,15,23H,1,5-7,10-14,16H2,2-3H3,(H,28,34)
• InChIKey: NJYKCJSTCCKXHX-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42821649) is ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCC)=C1CN1CCCN(C(=O)CC)CC1.

What is the InChIKey of ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is NJYKCJSTCCKXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N4O4/c1-4-10-31-20(16-29-11-7-12-30(14-13-29)21(32)5-2)22(24(33)35-6-3)23(28-25(31)34)17-8-9-18(26)19(27)15-17/h4,8-9,15,23H,1,5-7,10-14,16H2,2-3H3,(H,28,34).

What are the key properties of ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 523.46 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).