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

C26H30FN3O4 — CID 42756614

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

2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42756614) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42756614
• Molecular Formula: C26H30FN3O4
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.22
• IUPAC Name: 2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2cccc(NC(=O)c3ccccc3F)c2)C(C(=O)OCC(C)C)=C1C
• InChI: InChI=1S/C26H30FN3O4/c1-5-13-30-17(4)22(25(32)34-15-16(2)3)23(29-26(30)33)18-9-8-10-19(14-18)28-24(31)20-11-6-7-12-21(20)27/h6-12,14,16,23H,5,13,15H2,1-4H3,(H,28,31)(H,29,33)
• InChIKey: BCGCWLWEYGWHMS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42756614) is 2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for 2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)c3ccccc3F)c2)C(C(=O)OCC(C)C)=C1C.

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

The InChIKey is BCGCWLWEYGWHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-5-13-30-17(4)22(25(32)34-15-16(2)3)23(29-26(30)33)18-9-8-10-19(14-18)28-24(31)20-11-6-7-12-21(20)27/h6-12,14,16,23H,5,13,15H2,1-4H3,(H,28,31)(H,29,33).

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

2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 467.54 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42756614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).