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

C33H32N4O4 — CID 42661608

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

ethyl 6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661608) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is ethyl 6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42661608
• Molecular Formula: C33H32N4O4
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.24
• IUPAC Name: ethyl 6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2cccc(NC(=O)Nc3cccc4ccccc34)c2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C33H32N4O4/c1-3-20-37-30(23-13-6-5-7-14-23)28(31(38)41-4-2)29(36-33(37)40)24-16-10-17-25(21-24)34-32(39)35-27-19-11-15-22-12-8-9-18-26(22)27/h5-19,21,29H,3-4,20H2,1-2H3,(H,36,40)(H2,34,35,39)
• InChIKey: DWQXQVLNWIWDKT-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661608) is ethyl 6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)Nc3cccc4ccccc34)c2)C(C(=O)OCC)=C1c1ccccc1.

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

The InChIKey is DWQXQVLNWIWDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4/c1-3-20-37-30(23-13-6-5-7-14-23)28(31(38)41-4-2)29(36-33(37)40)24-16-10-17-25(21-24)34-32(39)35-27-19-11-15-22-12-8-9-18-26(22)27/h5-19,21,29H,3-4,20H2,1-2H3,(H,36,40)(H2,34,35,39).

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

ethyl 6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 6.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).