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

C29H28FN3O4 — CID 42661142

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

ethyl 6-[3-[(3-fluorobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661142) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is ethyl 6-[3-[(3-fluorobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-[(3-fluorobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42661142
• Molecular Formula: C29H28FN3O4
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.21
• IUPAC Name: ethyl 6-[3-[(3-fluorobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2cccc(NC(=O)c3cccc(F)c3)c2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C29H28FN3O4/c1-3-16-33-26(19-10-6-5-7-11-19)24(28(35)37-4-2)25(32-29(33)36)20-12-9-15-23(18-20)31-27(34)21-13-8-14-22(30)17-21/h5-15,17-18,25H,3-4,16H2,1-2H3,(H,31,34)(H,32,36)
• InChIKey: NQHOLCTYDWMDME-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[3-[(3-fluorobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661142) is ethyl 6-[3-[(3-fluorobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-[3-[(3-fluorobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)c3cccc(F)c3)c2)C(C(=O)OCC)=C1c1ccccc1.

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

The InChIKey is NQHOLCTYDWMDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-3-16-33-26(19-10-6-5-7-11-19)24(28(35)37-4-2)25(32-29(33)36)20-12-9-15-23(18-20)31-27(34)21-13-8-14-22(30)17-21/h5-15,17-18,25H,3-4,16H2,1-2H3,(H,31,34)(H,32,36).

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

ethyl 6-[3-[(3-fluorobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 501.56 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-[(3-fluorobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).