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

C22H29N3O2 — CID 146073937

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

4-ethoxy-N-(2-methylpropyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (PubChem CID 146073937) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-ethoxy-N-(2-methylpropyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-(2-methylpropyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
• PubChem CID: 146073937
• Molecular Formula: C22H29N3O2
• Molecular Weight: 367.49 g/mol
• Exact Mass: 367.23
• IUPAC Name: 4-ethoxy-N-(2-methylpropyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
• SMILES: CCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCC(C)C)CC2
• InChI: InChI=1S/C22H29N3O2/c1-4-27-22-18-12-10-17(21(26)23-14-15(2)3)11-13-19(18)24-20(25-22)16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3,(H,23,26)
• InChIKey: FZKNPYZZJMUGDZ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.49
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-N-(2-methylpropyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (CID 146073937) is 4-ethoxy-N-(2-methylpropyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

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

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

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

The InChIKey is FZKNPYZZJMUGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-4-27-22-18-12-10-17(21(26)23-14-15(2)3)11-13-19(18)24-20(25-22)16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3,(H,23,26).

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

4-ethoxy-N-(2-methylpropyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide has a molecular weight of 367.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-(2-methylpropyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is sourced from PubChem (CID 146073937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).