2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide

C18H26N6O — CID 71689406

IUPAC2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2cnn(C)c2C)nc(N2CCCCCC2)n1
InChIInChI=1S/C18H26N6O/c1-13-10-16(17(25)19-11-15-12-20-23(3)14(15)2)22-18(21-13)24-8-6-4-5-7-9-24/h10,12H,4-9,11H2,1-3H3,(H,19,25)
InChIKeyDZYBRMRZPMDAJP-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.14
Rot. Bonds4

About 2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide

2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 71689406) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide
PubChem CID71689406
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2cnn(C)c2C)nc(N2CCCCCC2)n1
InChIInChI=1S/C18H26N6O/c1-13-10-16(17(25)19-11-15-12-20-23(3)14(15)2)22-18(21-13)24-8-6-4-5-7-9-24/h10,12H,4-9,11H2,1-3H3,(H,19,25)
InChIKeyDZYBRMRZPMDAJP-UHFFFAOYSA-N
XLogP2.14
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide (CID 71689406) is 2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCc2cnn(C)c2C)nc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is DZYBRMRZPMDAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-13-10-16(17(25)19-11-15-12-20-23(3)14(15)2)22-18(21-13)24-8-6-4-5-7-9-24/h10,12H,4-9,11H2,1-3H3,(H,19,25).
What are the key properties of 2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide?
2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 342.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 71689406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).