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

C30H45N5O4 — CID 42824003

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

ethyl 6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42824003) has the molecular formula C30H45N5O4 and a molecular weight of 539.72 g/mol. Its IUPAC name is ethyl 6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42824003
• Molecular Formula: C30H45N5O4
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.35
• IUPAC Name: ethyl 6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)NC(c2ccc(C(C)(C)C)cc2)C(C(=O)OCC)=C1CN1CCCN(C(=O)NCCC)CC1
• InChI: InChI=1S/C30H45N5O4/c1-7-15-31-28(37)34-18-10-17-33(19-20-34)21-24-25(27(36)39-9-3)26(32-29(38)35(24)16-8-2)22-11-13-23(14-12-22)30(4,5)6/h8,11-14,26H,2,7,9-10,15-21H2,1,3-6H3,(H,31,37)(H,32,38)
• InChIKey: NHSXBUQCILQJBS-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
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-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42824003) is ethyl 6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)NC(c2ccc(C(C)(C)C)cc2)C(C(=O)OCC)=C1CN1CCCN(C(=O)NCCC)CC1.

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

The InChIKey is NHSXBUQCILQJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O4/c1-7-15-31-28(37)34-18-10-17-33(19-20-34)21-24-25(27(36)39-9-3)26(32-29(38)35(24)16-8-2)22-11-13-23(14-12-22)30(4,5)6/h8,11-14,26H,2,7,9-10,15-21H2,1,3-6H3,(H,31,37)(H,32,38).

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

ethyl 6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 539.72 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42824003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).