ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate

C28H24N8O4 — CID 142995979

About ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate

ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 142995979) has the molecular formula C28H24N8O4 and a molecular weight of 536.55 g/mol. Its IUPAC name is ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
• PubChem CID: 142995979
• Molecular Formula: C28H24N8O4
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.19
• IUPAC Name: ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
• SMILES: C#C[C@H](NC(=O)c1cn(-c2cc(-c3ncccn3)c3nc(NC(=O)OCC)[nH]c3c2)cn1)c1cccc(OC)c1
• InChI: InChI=1S/C28H24N8O4/c1-4-21(17-8-6-9-19(12-17)39-3)32-26(37)23-15-36(16-31-23)18-13-20(25-29-10-7-11-30-25)24-22(14-18)33-27(34-24)35-28(38)40-5-2/h1,6-16,21H,5H2,2-3H3,(H,32,37)(H2,33,34,35,38)/t21-/m0/s1
• InChIKey: LBILMEJNLCDBMS-NRFANRHFSA-N
• XLogP: 3.89
• TPSA: 148.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?

The IUPAC name of ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (CID 142995979) is ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.

What is the SMILES notation for ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?

The canonical SMILES for ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is C#C[C@H](NC(=O)c1cn(-c2cc(-c3ncccn3)c3nc(NC(=O)OCC)[nH]c3c2)cn1)c1cccc(OC)c1.

What is the InChIKey of ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?

The InChIKey is LBILMEJNLCDBMS-NRFANRHFSA-N. The full InChI is InChI=1S/C28H24N8O4/c1-4-21(17-8-6-9-19(12-17)39-3)32-26(37)23-15-36(16-31-23)18-13-20(25-29-10-7-11-30-25)24-22(14-18)33-27(34-24)35-28(38)40-5-2/h1,6-16,21H,5H2,2-3H3,(H,32,37)(H2,33,34,35,38)/t21-/m0/s1.

What are the key properties of ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?

ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 536.55 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 142995979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).