propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C28H32N4O6 — CID 6110118

About propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 6110118) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 6110118
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCCN1C(=O)NC(c2cccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OC(C)C)=C1C
• InChI: InChI=1S/C28H32N4O6/c1-5-6-16-31-19(4)25(27(34)38-18(2)3)26(30-28(31)35)21-8-7-9-22(17-21)29-24(33)15-12-20-10-13-23(14-11-20)32(36)37/h7-15,17-18,26H,5-6,16H2,1-4H3,(H,29,33)(H,30,35)/b15-12+
• InChIKey: PFWOWJITCVPKIP-NTCAYCPXSA-N
• XLogP: 5.34
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 6110118) is propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2)C(C(=O)OC(C)C)=C1C.

What is the InChIKey of propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is PFWOWJITCVPKIP-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-5-6-16-31-19(4)25(27(34)38-18(2)3)26(30-28(31)35)21-8-7-9-22(17-21)29-24(33)15-12-20-10-13-23(14-11-20)32(36)37/h7-15,17-18,26H,5-6,16H2,1-4H3,(H,29,33)(H,30,35)/b15-12+.

What are the key properties of propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 520.59 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 6110118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).