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

C23H32N4O2 — CID 146073818

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

N-[2-(diethylamino)ethyl]-4-methoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (PubChem CID 146073818) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-methoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-methoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
• PubChem CID: 146073818
• Molecular Formula: C23H32N4O2
• Molecular Weight: 396.54 g/mol
• Exact Mass: 396.25
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-methoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
• SMILES: CCN(CC)CCNC(=O)C1CCc2nc(-c3ccccc3)nc(OC)c2CC1
• InChI: InChI=1S/C23H32N4O2/c1-4-27(5-2)16-15-24-22(28)18-11-13-19-20(14-12-18)25-21(26-23(19)29-3)17-9-7-6-8-10-17/h6-10,18H,4-5,11-16H2,1-3H3,(H,24,28)
• InChIKey: YUTBQCXXKIZUMQ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.54
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-4-methoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (CID 146073818) is N-[2-(diethylamino)ethyl]-4-methoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-methoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is CCN(CC)CCNC(=O)C1CCc2nc(-c3ccccc3)nc(OC)c2CC1.

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

The InChIKey is YUTBQCXXKIZUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-4-27(5-2)16-15-24-22(28)18-11-13-19-20(14-12-18)25-21(26-23(19)29-3)17-9-7-6-8-10-17/h6-10,18H,4-5,11-16H2,1-3H3,(H,24,28).

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

N-[2-(diethylamino)ethyl]-4-methoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-methoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is sourced from PubChem (CID 146073818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).