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

C28H35N3O4 — CID 42756516

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

ethyl 6-[4-(3,3-dimethylbutanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42756516) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is ethyl 6-[4-(3,3-dimethylbutanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-(3,3-dimethylbutanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42756516
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: ethyl 6-[4-(3,3-dimethylbutanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2ccc(NC(=O)CC(C)(C)C)cc2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C28H35N3O4/c1-6-17-31-25(20-11-9-8-10-12-20)23(26(33)35-7-2)24(30-27(31)34)19-13-15-21(16-14-19)29-22(32)18-28(3,4)5/h8-16,24H,6-7,17-18H2,1-5H3,(H,29,32)(H,30,34)
• InChIKey: NGFDVTIJDJGVBK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[4-(3,3-dimethylbutanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42756516) is ethyl 6-[4-(3,3-dimethylbutanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

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

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

The InChIKey is NGFDVTIJDJGVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-6-17-31-25(20-11-9-8-10-12-20)23(26(33)35-7-2)24(30-27(31)34)19-13-15-21(16-14-19)29-22(32)18-28(3,4)5/h8-16,24H,6-7,17-18H2,1-5H3,(H,29,32)(H,30,34).

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

ethyl 6-[4-(3,3-dimethylbutanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-(3,3-dimethylbutanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42756516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).