2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine

C15H17N6+ — CID 134087743

IUPAC2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine
SMILESCc1ncc(Cn2c[n+](C)c(-c3ccccc3)n2)c(N)n1
InChIInChI=1S/C15H17N6/c1-11-17-8-13(14(16)18-11)9-21-10-20(2)15(19-21)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H2,16,17,18)/q+1
InChIKeyBTBXNKAWXHBGGW-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.10
Rot. Bonds3

About 2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine

2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine (PubChem CID 134087743) has the molecular formula C15H17N6+ and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine
PubChem CID134087743
Molecular FormulaC15H17N6+
Molecular Weight281.34 g/mol
Exact Mass281.15
IUPAC Name2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine
SMILESCc1ncc(Cn2c[n+](C)c(-c3ccccc3)n2)c(N)n1
InChIInChI=1S/C15H17N6/c1-11-17-8-13(14(16)18-11)9-21-10-20(2)15(19-21)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H2,16,17,18)/q+1
InChIKeyBTBXNKAWXHBGGW-UHFFFAOYSA-N
XLogP1.10
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium
CID 134122531
2-methyl-5-[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 127030523
2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine
CID 163502650
[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate
CID 155532388
5-ethyl-2-methylpyrimidin-4-amine
CID 22978191
2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride
CID 44890109
1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium
CID 10846099
5-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanylmethyl]-2-methylpyrimidin-4-amine
CID 121015810
CID 66817606
CID 66817606
2-methyl-5-[[4-[(2-nitrophenoxy)methyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 57393357
2-methyl-5-[(2-phenoxyhydrazinyl)methyl]pyrimidin-4-amine
CID 91071139
trisodium;(4-amino-2-methylpyrimidin-5-yl)methanol;hydride
CID 173304149

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine (CID 134087743) is 2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine is Cc1ncc(Cn2c[n+](C)c(-c3ccccc3)n2)c(N)n1.
What is the InChIKey of 2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine?
The InChIKey is BTBXNKAWXHBGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N6/c1-11-17-8-13(14(16)18-11)9-21-10-20(2)15(19-21)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H2,16,17,18)/q+1.
What are the key properties of 2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine?
2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine has a molecular weight of 281.34 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 134087743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).