2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid

C9H12N2O2 — CID 116900020

IUPAC2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid
SMILESCc1ccnc(CC(C)C(=O)O)n1
InChIInChI=1S/C9H12N2O2/c1-6(9(12)13)5-8-10-4-3-7(2)11-8/h3-4,6H,5H2,1-2H3,(H,12,13)
InChIKeyBBWYWMMZIKEYND-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.05
Rot. Bonds3

About 2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid

2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid (PubChem CID 116900020) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid
PubChem CID116900020
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid
SMILESCc1ccnc(CC(C)C(=O)O)n1
InChIInChI=1S/C9H12N2O2/c1-6(9(12)13)5-8-10-4-3-7(2)11-8/h3-4,6H,5H2,1-2H3,(H,12,13)
InChIKeyBBWYWMMZIKEYND-UHFFFAOYSA-N
XLogP1.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(4-pyridin-2-ylpyrimidin-2-yl)propanoic acid
CID 116900037
2-methyl-3-[4-methyl-6-(5-methylfuran-2-yl)pyrimidin-2-yl]propanoic acid
CID 116894252
2-methyl-3-[4-(1-methylpiperidin-3-yl)pyrimidin-2-yl]propanoic acid
CID 116900046
2-(2-methylpropyl)pyrimidine-4-carboxylic acid
CID 62749024
3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanoic acid
CID 105483713
N-methyl-2-(4-methylpyrimidin-2-yl)-1-phenylethanamine
CID 63199814
2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid
CID 62269637
3-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methylpropanoic acid
CID 105448912
2-(bromomethyl)-4-methylpyrimidine
CID 86070948
3-(4-chloro-2-pyridinyl)-2-methylpropanoic acid
CID 115009281
2-methyl-3-(4-phenyl-2-pyridinyl)propanoic acid
CID 115009382
2-chloro-N-[(4-methylpyrimidin-2-yl)methyl]acetamide
CID 166416285

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid (CID 116900020) is 2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid is Cc1ccnc(CC(C)C(=O)O)n1.
What is the InChIKey of 2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid?
The InChIKey is BBWYWMMZIKEYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6(9(12)13)5-8-10-4-3-7(2)11-8/h3-4,6H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid?
2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid has a molecular weight of 180.21 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 116900020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).