3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid

C20H16ClFN2O3 — CID 58134611

IUPAC3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid
SMILESCOc1cccc(-c2cc(CCC(=O)O)nc(-c3ccc(Cl)c(F)c3)n2)c1
InChIInChI=1S/C20H16ClFN2O3/c1-27-15-4-2-3-12(9-15)18-11-14(6-8-19(25)26)23-20(24-18)13-5-7-16(21)17(22)10-13/h2-5,7,9-11H,6,8H2,1H3,(H,25,26)
InChIKeySWIAWMSGHKBBAQ-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.63
Rot. Bonds6

About 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid

3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid (PubChem CID 58134611) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid
PubChem CID58134611
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid
SMILESCOc1cccc(-c2cc(CCC(=O)O)nc(-c3ccc(Cl)c(F)c3)n2)c1
InChIInChI=1S/C20H16ClFN2O3/c1-27-15-4-2-3-12(9-15)18-11-14(6-8-19(25)26)23-20(24-18)13-5-7-16(21)17(22)10-13/h2-5,7,9-11H,6,8H2,1H3,(H,25,26)
InChIKeySWIAWMSGHKBBAQ-UHFFFAOYSA-N
XLogP4.63
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid (CID 58134611) is 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid is COc1cccc(-c2cc(CCC(=O)O)nc(-c3ccc(Cl)c(F)c3)n2)c1.
What is the InChIKey of 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid?
The InChIKey is SWIAWMSGHKBBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c1-27-15-4-2-3-12(9-15)18-11-14(6-8-19(25)26)23-20(24-18)13-5-7-16(21)17(22)10-13/h2-5,7,9-11H,6,8H2,1H3,(H,25,26).
What are the key properties of 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid?
3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid has a molecular weight of 386.81 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 58134611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).