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

C21H26N4O3 — CID 154579257

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

4-ethoxy-N-[2-(methylamino)-2-oxoethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (PubChem CID 154579257) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(methylamino)-2-oxoethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[2-(methylamino)-2-oxoethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
• PubChem CID: 154579257
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: 4-ethoxy-N-[2-(methylamino)-2-oxoethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
• SMILES: CCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCC(=O)NC)CC2
• InChI: InChI=1S/C21H26N4O3/c1-3-28-21-16-11-9-15(20(27)23-13-18(26)22-2)10-12-17(16)24-19(25-21)14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: XVQHROBAQWUURO-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-N-[2-(methylamino)-2-oxoethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (CID 154579257) is 4-ethoxy-N-[2-(methylamino)-2-oxoethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

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

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

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

The InChIKey is XVQHROBAQWUURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-28-21-16-11-9-15(20(27)23-13-18(26)22-2)10-12-17(16)24-19(25-21)14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3,(H,22,26)(H,23,27).

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

4-ethoxy-N-[2-(methylamino)-2-oxoethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[2-(methylamino)-2-oxoethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is sourced from PubChem (CID 154579257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).