2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid

C13H17N5O3 — CID 62817899

IUPAC2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1cnc2ncnn2c1C)C(C)(C)C(=O)O
InChIInChI=1S/C13H17N5O3/c1-5-17(13(3,4)11(20)21)10(19)9-6-14-12-15-7-16-18(12)8(9)2/h6-7H,5H2,1-4H3,(H,20,21)
InChIKeyVQJBSXKAZDHGRG-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.76
Rot. Bonds4

About 2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid

2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 62817899) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid
PubChem CID62817899
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1cnc2ncnn2c1C)C(C)(C)C(=O)O
InChIInChI=1S/C13H17N5O3/c1-5-17(13(3,4)11(20)21)10(19)9-6-14-12-15-7-16-18(12)8(9)2/h6-7H,5H2,1-4H3,(H,20,21)
InChIKeyVQJBSXKAZDHGRG-UHFFFAOYSA-N
XLogP0.76
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[methyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]propanoic acid
CID 60989689
N-(2-hydroxy-2-methylpentyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 106289954
(3,4-dihydroxypyrrolidin-1-yl)-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methanone
CID 106671720
(2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid
CID 107834119
1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 43354172
2-[(7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid
CID 61261162
2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 114036658
N-(2-hydroxy-4-methylpentyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 107155278
N-(3-amino-2-hydroxy-3-oxopropyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 106165499
2-[ethyl-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 114128699
2-[ethyl-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 106374605
(4R)-3-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144021

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid (CID 62817899) is 2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid is CCN(C(=O)c1cnc2ncnn2c1C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is VQJBSXKAZDHGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-5-17(13(3,4)11(20)21)10(19)9-6-14-12-15-7-16-18(12)8(9)2/h6-7H,5H2,1-4H3,(H,20,21).
What are the key properties of 2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid?
2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62817899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).