4-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide

C25H29N5O2 — CID 146073905

About 4-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide

4-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (PubChem CID 146073905) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
• PubChem CID: 146073905
• Molecular Formula: C25H29N5O2
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.23
• IUPAC Name: 4-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
• SMILES: Cn1cc(CNC(=O)C2CCc3nc(-c4ccccc4)nc(OCC4CC4)c3CC2)cn1
• InChI: InChI=1S/C25H29N5O2/c1-30-15-18(14-27-30)13-26-24(31)20-9-11-21-22(12-10-20)28-23(19-5-3-2-4-6-19)29-25(21)32-16-17-7-8-17/h2-6,14-15,17,20H,7-13,16H2,1H3,(H,26,31)
• InChIKey: YQCIRPLFIJRSBL-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (CID 146073905) is 4-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is Cn1cc(CNC(=O)C2CCc3nc(-c4ccccc4)nc(OCC4CC4)c3CC2)cn1.

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

The InChIKey is YQCIRPLFIJRSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-30-15-18(14-27-30)13-26-24(31)20-9-11-21-22(12-10-20)28-23(19-5-3-2-4-6-19)29-25(21)32-16-17-7-8-17/h2-6,14-15,17,20H,7-13,16H2,1H3,(H,26,31).

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

4-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is sourced from PubChem (CID 146073905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).