1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide

C16H17N7O2 — CID 166321128

IUPAC1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide
SMILESCc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCN)nn3)c2)n1
InChIInChI=1S/C16H17N7O2/c1-10-7-14(24)20-15(18-10)11-3-2-4-12(8-11)19-16(25)13-9-23(6-5-17)22-21-13/h2-4,7-9H,5-6,17H2,1H3,(H,19,25)(H,18,20,24)
InChIKeyHUWCDAVXNAJCLW-UHFFFAOYSA-N
MW339.36 g/mol
LogP0.55
Rot. Bonds5

About 1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide (PubChem CID 166321128) has the molecular formula C16H17N7O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide
PubChem CID166321128
Molecular FormulaC16H17N7O2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide
SMILESCc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCN)nn3)c2)n1
InChIInChI=1S/C16H17N7O2/c1-10-7-14(24)20-15(18-10)11-3-2-4-12(8-11)19-16(25)13-9-23(6-5-17)22-21-13/h2-4,7-9H,5-6,17H2,1H3,(H,19,25)(H,18,20,24)
InChIKeyHUWCDAVXNAJCLW-UHFFFAOYSA-N
XLogP0.55
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide (CID 166321128) is 1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide is Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCN)nn3)c2)n1.
What is the InChIKey of 1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide?
The InChIKey is HUWCDAVXNAJCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2/c1-10-7-14(24)20-15(18-10)11-3-2-4-12(8-11)19-16(25)13-9-23(6-5-17)22-21-13/h2-4,7-9H,5-6,17H2,1H3,(H,19,25)(H,18,20,24).
What are the key properties of 1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 166321128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).