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

C28H32N4O6 — CID 42661086

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

2-methylpropyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661086) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42661086
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: 2-methylpropyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)C(C(=O)OCC(C)C)=C1C
• InChI: InChI=1S/C28H32N4O6/c1-5-16-31-19(4)25(27(34)38-17-18(2)3)26(30-28(31)35)21-9-11-22(12-10-21)29-24(33)15-8-20-6-13-23(14-7-20)32(36)37/h6-15,18,26H,5,16-17H2,1-4H3,(H,29,33)(H,30,35)/b15-8+
• InChIKey: VGLVNHOISGBBHX-OVCLIPMQSA-N
• XLogP: 5.20
• 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	5.20
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 2-methylpropyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661086) is 2-methylpropyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for 2-methylpropyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)C(C(=O)OCC(C)C)=C1C.

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

The InChIKey is VGLVNHOISGBBHX-OVCLIPMQSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-5-16-31-19(4)25(27(34)38-17-18(2)3)26(30-28(31)35)21-9-11-22(12-10-21)29-24(33)15-8-20-6-13-23(14-7-20)32(36)37/h6-15,18,26H,5,16-17H2,1-4H3,(H,29,33)(H,30,35)/b15-8+.

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

2-methylpropyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 520.59 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).