1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C30H27N5O4 — CID 90754903

About 1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90754903) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is 1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 90754903
• Molecular Formula: C30H27N5O4
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.21
• IUPAC Name: 1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COc1cccc(CCC2=NC(=O)NC(c3ccc4nc[nH]c4c3)C2C(=O)OC(C)c2cccc(C#N)c2)c1
• InChI: InChI=1S/C30H27N5O4/c1-18(21-7-3-6-20(13-21)16-31)39-29(36)27-25(11-9-19-5-4-8-23(14-19)38-2)34-30(37)35-28(27)22-10-12-24-26(15-22)33-17-32-24/h3-8,10,12-15,17-18,27-28H,9,11H2,1-2H3,(H,32,33)(H,35,37)
• InChIKey: LWMJVPVFXBNUCX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 129.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of 1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90754903) is 1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for 1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for 1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(CCC2=NC(=O)NC(c3ccc4nc[nH]c4c3)C2C(=O)OC(C)c2cccc(C#N)c2)c1.

What is the InChIKey of 1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is LWMJVPVFXBNUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4/c1-18(21-7-3-6-20(13-21)16-31)39-29(36)27-25(11-9-19-5-4-8-23(14-19)38-2)34-30(37)35-28(27)22-10-12-24-26(15-22)33-17-32-24/h3-8,10,12-15,17-18,27-28H,9,11H2,1-2H3,(H,32,33)(H,35,37).

What are the key properties of 1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 521.58 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)ethyl 6-(3H-benzimidazol-5-yl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90754903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).