2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H34N6O2 — CID 127033299

IUPAC2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(N(C)Cc3ccccc3)nc12
InChIInChI=1S/C25H34N6O2/c1-3-4-11-16-30-18-21(22(32)26-20-14-9-6-10-15-20)23(33)31-25(30)27-24(28-31)29(2)17-19-12-7-5-8-13-19/h5,7-8,12-13,18,20H,3-4,6,9-11,14-17H2,1-2H3,(H,26,32)
InChIKeyIWKRBYQJADSGPC-UHFFFAOYSA-N
MW450.59 g/mol
LogP3.78
Rot. Bonds9

About 2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 127033299) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID127033299
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(N(C)Cc3ccccc3)nc12
InChIInChI=1S/C25H34N6O2/c1-3-4-11-16-30-18-21(22(32)26-20-14-9-6-10-15-20)23(33)31-25(30)27-24(28-31)29(2)17-19-12-7-5-8-13-19/h5,7-8,12-13,18,20H,3-4,6,9-11,14-17H2,1-2H3,(H,26,32)
InChIKeyIWKRBYQJADSGPC-UHFFFAOYSA-N
XLogP3.78
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 127033299) is 2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(N(C)Cc3ccccc3)nc12.
What is the InChIKey of 2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is IWKRBYQJADSGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-3-4-11-16-30-18-21(22(32)26-20-14-9-6-10-15-20)23(33)31-25(30)27-24(28-31)29(2)17-19-12-7-5-8-13-19/h5,7-8,12-13,18,20H,3-4,6,9-11,14-17H2,1-2H3,(H,26,32).
What are the key properties of 2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 127033299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).