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

C27H36N4O4 — CID 93144645

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

ethyl (6R)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93144645) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is ethyl (6R)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93144645
• Molecular Formula: C27H36N4O4
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.27
• IUPAC Name: ethyl (6R)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)N[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C1CN1CCCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C27H36N4O4/c1-4-13-31-22(18-29-14-6-15-30(17-16-29)25(32)21-11-12-21)23(26(33)35-5-2)24(28-27(31)34)20-9-7-19(3)8-10-20/h4,7-10,21,24H,1,5-6,11-18H2,2-3H3,(H,28,34)/t24-/m1/s1
• InChIKey: KIEZJSOXHCEJNO-XMMPIXPASA-N
• XLogP: 3.01
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	3.01
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 (6R)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 93144645) is ethyl (6R)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)N[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C1CN1CCCN(C(=O)C2CC2)CC1.

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

The InChIKey is KIEZJSOXHCEJNO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H36N4O4/c1-4-13-31-22(18-29-14-6-15-30(17-16-29)25(32)21-11-12-21)23(26(33)35-5-2)24(28-27(31)34)20-9-7-19(3)8-10-20/h4,7-10,21,24H,1,5-6,11-18H2,2-3H3,(H,28,34)/t24-/m1/s1.

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

ethyl (6R)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93144645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).