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

C24H31Cl2N3O3 — CID 42821357

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

ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821357) has the molecular formula C24H31Cl2N3O3 and a molecular weight of 480.44 g/mol. Its IUPAC name is ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42821357
• Molecular Formula: C24H31Cl2N3O3
• Molecular Weight: 480.44 g/mol
• Exact Mass: 479.17
• IUPAC Name: ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCC)=C1CN(C)C1CCCCC1
• InChI: InChI=1S/C24H31Cl2N3O3/c1-4-13-29-20(15-28(3)17-9-7-6-8-10-17)21(23(30)32-5-2)22(27-24(29)31)16-11-12-18(25)19(26)14-16/h4,11-12,14,17,22H,1,5-10,13,15H2,2-3H3,(H,27,31)
• InChIKey: FSNZWPMMKRFDKH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.44
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 42821357) is ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCC)=C1CN(C)C1CCCCC1.

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

The InChIKey is FSNZWPMMKRFDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O3/c1-4-13-29-20(15-28(3)17-9-7-6-8-10-17)21(23(30)32-5-2)22(27-24(29)31)16-11-12-18(25)19(26)14-16/h4,11-12,14,17,22H,1,5-10,13,15H2,2-3H3,(H,27,31).

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

ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 480.44 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).