(2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid

C14H19N5O3 — CID 119193998

IUPAC(2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1nc2nc(C)cc(C)n2n1)C(=O)O
InChIInChI=1S/C14H19N5O3/c1-5-7(2)10(13(21)22)16-12(20)11-17-14-15-8(3)6-9(4)19(14)18-11/h6-7,10H,5H2,1-4H3,(H,16,20)(H,21,22)/t7-,10-/m0/s1
InChIKeyWJORZIYYYVATBH-XVKPBYJWSA-N
MW305.34 g/mol
LogP0.97
Rot. Bonds5

About (2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 119193998) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is (2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid
PubChem CID119193998
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name(2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1nc2nc(C)cc(C)n2n1)C(=O)O
InChIInChI=1S/C14H19N5O3/c1-5-7(2)10(13(21)22)16-12(20)11-17-14-15-8(3)6-9(4)19(14)18-11/h6-7,10H,5H2,1-4H3,(H,16,20)(H,21,22)/t7-,10-/m0/s1
InChIKeyWJORZIYYYVATBH-XVKPBYJWSA-N
XLogP0.97
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]pentanoic acid
CID 61173085
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357607
N-(1-methoxypropan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46529231
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-methylpropanoic acid
CID 62674249
5,7-dimethyl-N-(6-methylheptan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 43016401
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 609815
5,7-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 103716416
N-butan-2-yl-N,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 47163756
(2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834336
N-[(1R)-1-(1-adamantyl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 7695401
(2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid
CID 119194190
N-(2-hydroxyethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 43393604

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid (CID 119193998) is (2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1nc2nc(C)cc(C)n2n1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is WJORZIYYYVATBH-XVKPBYJWSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-5-7(2)10(13(21)22)16-12(20)11-17-14-15-8(3)6-9(4)19(14)18-11/h6-7,10H,5H2,1-4H3,(H,16,20)(H,21,22)/t7-,10-/m0/s1.
What are the key properties of (2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 305.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 119193998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).