ethyl (6R)-6-[3-(1-adamantylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

C34H42N4O4 — CID 98411001

About ethyl (6R)-6-[3-(1-adamantylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-[3-(1-adamantylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98411001) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is ethyl (6R)-6-[3-(1-adamantylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-[3-(1-adamantylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98411001
• Molecular Formula: C34H42N4O4
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.32
• IUPAC Name: ethyl (6R)-6-[3-(1-adamantylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCCN1C(=O)N[C@H](c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)C(C(=O)OCC)=C1c1ccccc1
• InChI: InChI=1S/C34H42N4O4/c1-3-5-14-38-30(25-10-7-6-8-11-25)28(31(39)42-4-2)29(36-33(38)41)26-12-9-13-27(18-26)35-32(40)37-34-19-22-15-23(20-34)17-24(16-22)21-34/h6-13,18,22-24,29H,3-5,14-17,19-21H2,1-2H3,(H,36,41)(H2,35,37,40)/t22?,23?,24?,29-,34?/m1/s1
• InChIKey: RSDSORVEBDFXOL-IQNFXKQUSA-N
• XLogP: 6.62
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-[3-(1-adamantylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 98411001) is ethyl (6R)-6-[3-(1-adamantylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-6-[3-(1-adamantylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)N[C@H](c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)C(C(=O)OCC)=C1c1ccccc1.

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

The InChIKey is RSDSORVEBDFXOL-IQNFXKQUSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-3-5-14-38-30(25-10-7-6-8-11-25)28(31(39)42-4-2)29(36-33(38)41)26-12-9-13-27(18-26)35-32(40)37-34-19-22-15-23(20-34)17-24(16-22)21-34/h6-13,18,22-24,29H,3-5,14-17,19-21H2,1-2H3,(H,36,41)(H2,35,37,40)/t22?,23?,24?,29-,34?/m1/s1.

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

ethyl (6R)-6-[3-(1-adamantylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 570.73 g/mol, XLogP of 6.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-[3-(1-adamantylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98411001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).