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

C25H30N4O4 — CID 93098729

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

ethyl (6S)-6-[4-(ethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93098729) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl (6S)-6-[4-(ethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-[4-(ethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93098729
• Molecular Formula: C25H30N4O4
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.23
• IUPAC Name: ethyl (6S)-6-[4-(ethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)N[C@@H](c2ccc(NC(=O)NCC)cc2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-4-16-29-22(18-10-8-7-9-11-18)20(23(30)33-6-3)21(28-25(29)32)17-12-14-19(15-13-17)27-24(31)26-5-2/h7-15,21H,4-6,16H2,1-3H3,(H,28,32)(H2,26,27,31)/t21-/m0/s1
• InChIKey: VNWLUIKYDMYPLE-NRFANRHFSA-N
• XLogP: 4.28
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-6-[4-(ethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 93098729) is ethyl (6S)-6-[4-(ethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-6-[4-(ethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)N[C@@H](c2ccc(NC(=O)NCC)cc2)C(C(=O)OCC)=C1c1ccccc1.

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

The InChIKey is VNWLUIKYDMYPLE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-4-16-29-22(18-10-8-7-9-11-18)20(23(30)33-6-3)21(28-25(29)32)17-12-14-19(15-13-17)27-24(31)26-5-2/h7-15,21H,4-6,16H2,1-3H3,(H,28,32)(H2,26,27,31)/t21-/m0/s1.

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

ethyl (6S)-6-[4-(ethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-[4-(ethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93098729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).