3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid

C9H12N2O3 — CID 84773888

IUPAC3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid
SMILESCOc1cnc(CC(C)C(=O)O)nc1
InChIInChI=1S/C9H12N2O3/c1-6(9(12)13)3-8-10-4-7(14-2)5-11-8/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyXLKOZSQCMVNITM-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.75
Rot. Bonds4

About 3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid

3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid (PubChem CID 84773888) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid
PubChem CID84773888
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid
SMILESCOc1cnc(CC(C)C(=O)O)nc1
InChIInChI=1S/C9H12N2O3/c1-6(9(12)13)3-8-10-4-7(14-2)5-11-8/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyXLKOZSQCMVNITM-UHFFFAOYSA-N
XLogP0.75
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methoxypyrimidine-2-carboxylic acid
CID 12626246
5-Methoxy-2-pyrimidinemethanol
CID 84762600
5-Pentyloxypyrimidine-2-carboxylic acid
CID 13660582
[2-(Trifluoromethyl)pyrimidin-5-yl] 3-methylbutanoate
CID 17769121
Methanol;(2-methylpyrimidin-5-yl) 2,2,2-trifluoroacetate
CID 69852427
Ethyl 2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutane-1-carboxylate
CID 137356919
2-[5-(Difluoromethoxy)pyrimidin-2-yl]cyclobutane-1-carboxylic acid
CID 137356932
2-[5-(Difluoromethoxy)pyrimidin-2-yl]-2-methylpropanoic acid
CID 176157328
2-Methyl-2-[5-(trifluoromethoxy)pyrimidin-2-yl]propanoic acid
CID 176157381
Ethyl 5-methoxy-2-pyrimidinylcyanoacetate
CID 13289228
(2-Tert-butylpyrimidin-5-yl) 3,3-dimethylbutanoate
CID 17769111
(2-Chloropyrimidin-5-yl) 3-methylbutanoate
CID 17769134

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid (CID 84773888) is 3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid is COc1cnc(CC(C)C(=O)O)nc1.
What is the InChIKey of 3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid?
The InChIKey is XLKOZSQCMVNITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(9(12)13)3-8-10-4-7(14-2)5-11-8/h4-6H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid?
3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxypyrimidin-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 84773888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).