3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid

C14H13ClN2O2 — CID 104573375

IUPAC3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid
SMILESCc1cc(C(Cc2cccc(Cl)c2)C(=O)O)ncn1
InChIInChI=1S/C14H13ClN2O2/c1-9-5-13(17-8-16-9)12(14(18)19)7-10-3-2-4-11(15)6-10/h2-6,8,12H,7H2,1H3,(H,18,19)
InChIKeyTYNOQMIURNOTRU-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.85
Rot. Bonds4

About 3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid

3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid (PubChem CID 104573375) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid
PubChem CID104573375
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid
SMILESCc1cc(C(Cc2cccc(Cl)c2)C(=O)O)ncn1
InChIInChI=1S/C14H13ClN2O2/c1-9-5-13(17-8-16-9)12(14(18)19)7-10-3-2-4-11(15)6-10/h2-6,8,12H,7H2,1H3,(H,18,19)
InChIKeyTYNOQMIURNOTRU-UHFFFAOYSA-N
XLogP2.85
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxyphenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid
CID 104572433
3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid
CID 104572647
3-(3-chlorophenyl)-2-(5-methylpyrimidin-2-yl)propanoic acid
CID 104573378
3-(4-methoxyphenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid
CID 104573075
3-(3-chlorophenyl)-2-(3-methyl-2-pyridinyl)propanoic acid
CID 104573313
3-(3-chlorophenyl)-2-(1,2,4-thiadiazol-5-yl)propanoic acid
CID 104573332
2-(5-bromo-3-methyl-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 104573362
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
2-(3-bromo-5-chloro-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 114838814
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid
CID 104572729
3-(3-chlorophenyl)-2-(4-ethoxy-3-methylphenyl)propanoic acid
CID 83955946

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid (CID 104573375) is 3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid is Cc1cc(C(Cc2cccc(Cl)c2)C(=O)O)ncn1.
What is the InChIKey of 3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid?
The InChIKey is TYNOQMIURNOTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-9-5-13(17-8-16-9)12(14(18)19)7-10-3-2-4-11(15)6-10/h2-6,8,12H,7H2,1H3,(H,18,19).
What are the key properties of 3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid?
3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid has a molecular weight of 276.72 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid is sourced from PubChem (CID 104573375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).