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

C29H29FN4O4 — CID 42661606

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

ethyl 6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661606) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is ethyl 6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42661606
• Molecular Formula: C29H29FN4O4
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.22
• IUPAC Name: ethyl 6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2cccc(NC(=O)Nc3cccc(F)c3)c2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C29H29FN4O4/c1-3-16-34-26(19-10-6-5-7-11-19)24(27(35)38-4-2)25(33-29(34)37)20-12-8-14-22(17-20)31-28(36)32-23-15-9-13-21(30)18-23/h5-15,17-18,25H,3-4,16H2,1-2H3,(H,33,37)(H2,31,32,36)
• InChIKey: IKXAIAQZVRCIPC-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661606) is ethyl 6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)Nc3cccc(F)c3)c2)C(C(=O)OCC)=C1c1ccccc1.

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

The InChIKey is IKXAIAQZVRCIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-3-16-34-26(19-10-6-5-7-11-19)24(27(35)38-4-2)25(33-29(34)37)20-12-8-14-22(17-20)31-28(36)32-23-15-9-13-21(30)18-23/h5-15,17-18,25H,3-4,16H2,1-2H3,(H,33,37)(H2,31,32,36).

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

ethyl 6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 516.57 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).