1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide

C17H18N8O — CID 73058244

IUPAC1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide
SMILESCc1ncc(Cn2nnc(C(=O)N/N=C/c3ccccc3)c2C)c(N)n1
InChIInChI=1S/C17H18N8O/c1-11-15(17(26)23-20-8-13-6-4-3-5-7-13)22-24-25(11)10-14-9-19-12(2)21-16(14)18/h3-9H,10H2,1-2H3,(H,23,26)(H2,18,19,21)/b20-8+
InChIKeyHPBMCWDPTMCDTO-DNTJNYDQSA-N
MW350.39 g/mol
LogP1.08
Rot. Bonds5

About 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide

1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 73058244) has the molecular formula C17H18N8O and a molecular weight of 350.39 g/mol. Its IUPAC name is 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID73058244
Molecular FormulaC17H18N8O
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Name1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide
SMILESCc1ncc(Cn2nnc(C(=O)N/N=C/c3ccccc3)c2C)c(N)n1
InChIInChI=1S/C17H18N8O/c1-11-15(17(26)23-20-8-13-6-4-3-5-7-13)22-24-25(11)10-14-9-19-12(2)21-16(14)18/h3-9H,10H2,1-2H3,(H,23,26)(H2,18,19,21)/b20-8+
InChIKeyHPBMCWDPTMCDTO-DNTJNYDQSA-N
XLogP1.08
TPSA123.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide (CID 73058244) is 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide is Cc1ncc(Cn2nnc(C(=O)N/N=C/c3ccccc3)c2C)c(N)n1.
What is the InChIKey of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is HPBMCWDPTMCDTO-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H18N8O/c1-11-15(17(26)23-20-8-13-6-4-3-5-7-13)22-24-25(11)10-14-9-19-12(2)21-16(14)18/h3-9H,10H2,1-2H3,(H,23,26)(H2,18,19,21)/b20-8+.
What are the key properties of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide?
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 350.39 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-benzylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 73058244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).