5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid

C16H17N7O2 — CID 167837617

IUPAC5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESCC[C@H](Nc1cc(-c2ccccn2)nc(C)n1)c1nc(C(=O)O)n[nH]1
InChIInChI=1S/C16H17N7O2/c1-3-10(14-21-15(16(24)25)23-22-14)20-13-8-12(18-9(2)19-13)11-6-4-5-7-17-11/h4-8,10H,3H2,1-2H3,(H,24,25)(H,18,19,20)(H,21,22,23)/t10-/m0/s1
InChIKeyDDJXCMGTTAPWQD-JTQLQIEISA-N
MW339.36 g/mol
LogP2.23
Rot. Bonds6

About 5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid

5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 167837617) has the molecular formula C16H17N7O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID167837617
Molecular FormulaC16H17N7O2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESCC[C@H](Nc1cc(-c2ccccn2)nc(C)n1)c1nc(C(=O)O)n[nH]1
InChIInChI=1S/C16H17N7O2/c1-3-10(14-21-15(16(24)25)23-22-14)20-13-8-12(18-9(2)19-13)11-6-4-5-7-17-11/h4-8,10H,3H2,1-2H3,(H,24,25)(H,18,19,20)(H,21,22,23)/t10-/m0/s1
InChIKeyDDJXCMGTTAPWQD-JTQLQIEISA-N
XLogP2.23
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-methyl-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-2-phenylacetamide
CID 154859336
2-(4-methyl-6-pyridin-2-ylpyrimidin-2-yl)butanoic acid
CID 116896346
6-hydrazinyl-2-methyl-N-(1-phenylpropyl)pyrimidin-4-amine
CID 80908283
6-(propan-2-ylamino)-2-pyridin-2-ylpyrimidine-4-carboxylic acid
CID 82169893
N,N-dimethyl-N'-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)-2-phenylpropane-1,3-diamine
CID 167775142
[2-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethyl]carbamic acid
CID 66706223
2-methyl-4-N-(1-phenylpropyl)-6-N-propylpyrimidine-4,6-diamine
CID 80798243
N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-2-methyl-6-pyridin-2-ylpyrimidin-4-amine
CID 75454647
(2S)-2-[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]hexanoic acid
CID 122062861
trans-(1S,2S)-2-[[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]methyl]cyclopentan-1-ol
CID 154869671
N-(5-methyl-1,2-oxazol-3-yl)-2-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)sulfanylacetamide
CID 95921613
2-methyl-N-(3-morpholin-4-ylpropyl)-6-pyridin-2-ylpyrimidin-4-amine
CID 4193041

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid (CID 167837617) is 5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid is CC[C@H](Nc1cc(-c2ccccn2)nc(C)n1)c1nc(C(=O)O)n[nH]1.
What is the InChIKey of 5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is DDJXCMGTTAPWQD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17N7O2/c1-3-10(14-21-15(16(24)25)23-22-14)20-13-8-12(18-9(2)19-13)11-6-4-5-7-17-11/h4-8,10H,3H2,1-2H3,(H,24,25)(H,18,19,20)(H,21,22,23)/t10-/m0/s1.
What are the key properties of 5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid?
5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 339.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]propyl]-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 167837617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).