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

C14H13ClN2O2 — CID 98020477

IUPAC3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid
SMILESCc1cc(-c2ccc(Cl)cc2)nc(CCC(=O)O)n1
InChIInChI=1S/C14H13ClN2O2/c1-9-8-12(10-2-4-11(15)5-3-10)17-13(16-9)6-7-14(18)19/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeyRNTSWTFVMBZGKQ-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.12
Rot. Bonds4

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

3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid (PubChem CID 98020477) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid
PubChem CID98020477
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid
SMILESCc1cc(-c2ccc(Cl)cc2)nc(CCC(=O)O)n1
InChIInChI=1S/C14H13ClN2O2/c1-9-8-12(10-2-4-11(15)5-3-10)17-13(16-9)6-7-14(18)19/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeyRNTSWTFVMBZGKQ-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)propanoic acid
CID 116894124
4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid
CID 116894139
3-[[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid
CID 82192909
3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82486818
2-[4-methyl-6-(4-methylsulfanylphenyl)pyrimidin-2-yl]ethanamine
CID 82484222
4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-methylpyrimidine-2-carboxylic acid
CID 142721426
3-[4-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-2-yl]propanoic acid
CID 116894130
2-[4-(4-ethylsulfanylphenyl)-6-methylpyrimidin-2-yl]ethanamine
CID 96669293
4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid
CID 116894140
3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid
CID 82479922
2-[4-methyl-6-(4-propylphenyl)pyrimidin-2-yl]ethanamine
CID 95464263
2-(2-chloroethyl)-4-(3,4-dimethylphenyl)-6-methylpyrimidine
CID 116893741

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid (CID 98020477) is 3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid is Cc1cc(-c2ccc(Cl)cc2)nc(CCC(=O)O)n1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid?
The InChIKey is RNTSWTFVMBZGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-9-8-12(10-2-4-11(15)5-3-10)17-13(16-9)6-7-14(18)19/h2-5,8H,6-7H2,1H3,(H,18,19).
What are the key properties of 3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid?
3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid has a molecular weight of 276.72 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 98020477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).