1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide

C17H18N8O2 — CID 73053872

IUPAC1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCc1ncc(Cn2nnc(C(=O)N/N=C/c3cccc(O)c3)c2C)c(N)n1
InChIInChI=1S/C17H18N8O2/c1-10-15(17(27)23-20-7-12-4-3-5-14(26)6-12)22-24-25(10)9-13-8-19-11(2)21-16(13)18/h3-8,26H,9H2,1-2H3,(H,23,27)(H2,18,19,21)/b20-7+
InChIKeyNFYDDJQWOJRGSX-IFRROFPPSA-N
MW366.39 g/mol
LogP0.78
Rot. Bonds5

About 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide

1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 73053872) has the molecular formula C17H18N8O2 and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID73053872
Molecular FormulaC17H18N8O2
Molecular Weight366.39 g/mol
Exact Mass366.16
IUPAC Name1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCc1ncc(Cn2nnc(C(=O)N/N=C/c3cccc(O)c3)c2C)c(N)n1
InChIInChI=1S/C17H18N8O2/c1-10-15(17(27)23-20-7-12-4-3-5-14(26)6-12)22-24-25(10)9-13-8-19-11(2)21-16(13)18/h3-8,26H,9H2,1-2H3,(H,23,27)(H2,18,19,21)/b20-7+
InChIKeyNFYDDJQWOJRGSX-IFRROFPPSA-N
XLogP0.78
TPSA144.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (CID 73053872) is 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is Cc1ncc(Cn2nnc(C(=O)N/N=C/c3cccc(O)c3)c2C)c(N)n1.
What is the InChIKey of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is NFYDDJQWOJRGSX-IFRROFPPSA-N. The full InChI is InChI=1S/C17H18N8O2/c1-10-15(17(27)23-20-7-12-4-3-5-14(26)6-12)22-24-25(10)9-13-8-19-11(2)21-16(13)18/h3-8,26H,9H2,1-2H3,(H,23,27)(H2,18,19,21)/b20-7+.
What are the key properties of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 366.39 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 73053872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).