4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide

C23H27N5O2 — CID 154579247

About 4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide

4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (PubChem CID 154579247) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
• PubChem CID: 154579247
• Molecular Formula: C23H27N5O2
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.22
• IUPAC Name: 4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
• SMILES: CCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCCn1ccnc1)CC2
• InChI: InChI=1S/C23H27N5O2/c1-2-30-23-19-10-8-18(22(29)25-13-15-28-14-12-24-16-28)9-11-20(19)26-21(27-23)17-6-4-3-5-7-17/h3-7,12,14,16,18H,2,8-11,13,15H2,1H3,(H,25,29)
• InChIKey: LLWKXMRXLIRZDR-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?

The IUPAC name of 4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (CID 154579247) is 4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is CCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCCn1ccnc1)CC2.

What is the InChIKey of 4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?

The InChIKey is LLWKXMRXLIRZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-2-30-23-19-10-8-18(22(29)25-13-15-28-14-12-24-16-28)9-11-20(19)26-21(27-23)17-6-4-3-5-7-17/h3-7,12,14,16,18H,2,8-11,13,15H2,1H3,(H,25,29).

What are the key properties of 4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?

4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is sourced from PubChem (CID 154579247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).