2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid

C14H20N4O2 — CID 79823107

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCc1cc2nnc(CC(C)(C(=O)O)C(C)C)n2c(C)n1
InChIInChI=1S/C14H20N4O2/c1-8(2)14(5,13(19)20)7-12-17-16-11-6-9(3)15-10(4)18(11)12/h6,8H,7H2,1-5H3,(H,19,20)
InChIKeyXGURSWMAQIBXKI-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.03
Rot. Bonds4

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid (PubChem CID 79823107) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid
PubChem CID79823107
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCc1cc2nnc(CC(C)(C(=O)O)C(C)C)n2c(C)n1
InChIInChI=1S/C14H20N4O2/c1-8(2)14(5,13(19)20)7-12-17-16-11-6-9(3)15-10(4)18(11)12/h6,8H,7H2,1-5H3,(H,19,20)
InChIKeyXGURSWMAQIBXKI-UHFFFAOYSA-N
XLogP2.03
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid (CID 79823107) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid is Cc1cc2nnc(CC(C)(C(=O)O)C(C)C)n2c(C)n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid?
The InChIKey is XGURSWMAQIBXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-8(2)14(5,13(19)20)7-12-17-16-11-6-9(3)15-10(4)18(11)12/h6,8H,7H2,1-5H3,(H,19,20).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 79823107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).