propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate

C29H36N4O6 — CID 91146619

About propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate

propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 91146619) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• PubChem CID: 91146619
• Molecular Formula: C29H36N4O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• SMILES: CCC(C(=O)N(C)CCCN1C(=O)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1)c1ccccc1
• InChI: InChI=1S/C29H36N4O6/c1-6-24(21-12-8-7-9-13-21)27(34)31(5)16-11-17-32-26(22-14-10-15-23(18-22)33(37)38)25(20(4)30-29(32)36)28(35)39-19(2)3/h7-10,12-15,18-19,24-26H,6,11,16-17H2,1-5H3
• InChIKey: ZVUYKOZCJVMEQG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 122.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 91146619) is propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is CCC(C(=O)N(C)CCCN1C(=O)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1)c1ccccc1.

What is the InChIKey of propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The InChIKey is ZVUYKOZCJVMEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-6-24(21-12-8-7-9-13-21)27(34)31(5)16-11-17-32-26(22-14-10-15-23(18-22)33(37)38)25(20(4)30-29(32)36)28(35)39-19(2)3/h7-10,12-15,18-19,24-26H,6,11,16-17H2,1-5H3.

What are the key properties of propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 91146619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).