2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid

C22H20ClFN2O2 — CID 66955817

IUPAC2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(-c2ccccc2)nc1-c1ccc(Cl)cc1F
InChIInChI=1S/C22H20ClFN2O2/c1-3-7-17(22(27)28)19-13(2)25-21(14-8-5-4-6-9-14)26-20(19)16-11-10-15(23)12-18(16)24/h4-6,8-12,17H,3,7H2,1-2H3,(H,27,28)
InChIKeyKFYHAIGMQNKNJR-UHFFFAOYSA-N
MW398.87 g/mol
LogP5.88
Rot. Bonds6

About 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid

2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid (PubChem CID 66955817) has the molecular formula C22H20ClFN2O2 and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid
PubChem CID66955817
Molecular FormulaC22H20ClFN2O2
Molecular Weight398.87 g/mol
Exact Mass398.12
IUPAC Name2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(-c2ccccc2)nc1-c1ccc(Cl)cc1F
InChIInChI=1S/C22H20ClFN2O2/c1-3-7-17(22(27)28)19-13(2)25-21(14-8-5-4-6-9-14)26-20(19)16-11-10-15(23)12-18(16)24/h4-6,8-12,17H,3,7H2,1-2H3,(H,27,28)
InChIKeyKFYHAIGMQNKNJR-UHFFFAOYSA-N
XLogP5.88
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid?
The IUPAC name of 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid (CID 66955817) is 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid.
What is the SMILES notation for 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid?
The canonical SMILES for 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc(-c2ccccc2)nc1-c1ccc(Cl)cc1F.
What is the InChIKey of 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid?
The InChIKey is KFYHAIGMQNKNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O2/c1-3-7-17(22(27)28)19-13(2)25-21(14-8-5-4-6-9-14)26-20(19)16-11-10-15(23)12-18(16)24/h4-6,8-12,17H,3,7H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid?
2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid has a molecular weight of 398.87 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid is sourced from PubChem (CID 66955817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).