2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid

C9H11ClN2O3 — CID 54430550

IUPAC2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid
SMILESCOc1nc(C)ncc1C(C)(Cl)C(=O)O
InChIInChI=1S/C9H11ClN2O3/c1-5-11-4-6(7(12-5)15-3)9(2,10)8(13)14/h4H,1-3H3,(H,13,14)
InChIKeyWHDRCBHARHZWGE-UHFFFAOYSA-N
MW230.65 g/mol
LogP1.33
Rot. Bonds3

About 2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid

2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid (PubChem CID 54430550) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is 2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid
PubChem CID54430550
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid
SMILESCOc1nc(C)ncc1C(C)(Cl)C(=O)O
InChIInChI=1S/C9H11ClN2O3/c1-5-11-4-6(7(12-5)15-3)9(2,10)8(13)14/h4H,1-3H3,(H,13,14)
InChIKeyWHDRCBHARHZWGE-UHFFFAOYSA-N
XLogP1.33
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,4-Dimethoxy-5-pyrimidineacetic acid
CID 55267501
2-[4-Methoxy-2-(trifluoromethyl)pyrimidin-5-yl]acetic acid
CID 83824404
2-(2,4-Dimethoxypyrimidin-5-yl)-2,2-difluoroacetic acid
CID 84726880
2-(4-Chloro-6-methoxy-2-methylpyrimidin-5-yl)acetic acid
CID 53851027
Methyl 2-(4-chloro-6-methoxypyrimidin-5-yl)acetate
CID 54047637
2-(4-Methoxypyrimidin-5-yl)propanoic acid
CID 57907402
Methyl 2-(4-methoxypyrimidin-5-yl)propanoate
CID 57907415
Methyl(4-methoxy-5-pyrimidinyl)acetate
CID 57907464
2-(4-Methoxypyrimidin-5-yl)acetic acid
CID 57907538
2-(2,4-Diethoxypyrimidin-5-yl)propanoic acid
CID 68741113
3-Butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid
CID 69196454
2-(4-Chloro-6-methoxypyrimidin-5-yl)propanoic acid
CID 88351069

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid?
The IUPAC name of 2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid (CID 54430550) is 2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid?
The canonical SMILES for 2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid is COc1nc(C)ncc1C(C)(Cl)C(=O)O.
What is the InChIKey of 2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid?
The InChIKey is WHDRCBHARHZWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3/c1-5-11-4-6(7(12-5)15-3)9(2,10)8(13)14/h4H,1-3H3,(H,13,14).
What are the key properties of 2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid?
2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid has a molecular weight of 230.65 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-methoxy-2-methylpyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 54430550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).