5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C17H22N6O — CID 6086009

IUPAC5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC1=CCC(/C(C)=N\NC(=O)c2nc3nc(C)cc(C)n3n2)CC1
InChIInChI=1S/C17H22N6O/c1-10-5-7-14(8-6-10)13(4)20-21-16(24)15-19-17-18-11(2)9-12(3)23(17)22-15/h5,9,14H,6-8H2,1-4H3,(H,21,24)/b20-13-
InChIKeyHJRGDIONXGVLAT-MOSHPQCFSA-N
MW326.40 g/mol
LogP2.59
Rot. Bonds3

About 5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 6086009) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID6086009
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC1=CCC(/C(C)=N\NC(=O)c2nc3nc(C)cc(C)n3n2)CC1
InChIInChI=1S/C17H22N6O/c1-10-5-7-14(8-6-10)13(4)20-21-16(24)15-19-17-18-11(2)9-12(3)23(17)22-15/h5,9,14H,6-8H2,1-4H3,(H,21,24)/b20-13-
InChIKeyHJRGDIONXGVLAT-MOSHPQCFSA-N
XLogP2.59
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 6086009) is 5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CC1=CCC(/C(C)=N\NC(=O)c2nc3nc(C)cc(C)n3n2)CC1.
What is the InChIKey of 5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is HJRGDIONXGVLAT-MOSHPQCFSA-N. The full InChI is InChI=1S/C17H22N6O/c1-10-5-7-14(8-6-10)13(4)20-21-16(24)15-19-17-18-11(2)9-12(3)23(17)22-15/h5,9,14H,6-8H2,1-4H3,(H,21,24)/b20-13-.
What are the key properties of 5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N-[(Z)-1-(4-methylcyclohex-3-en-1-yl)ethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 6086009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).