2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid

C30H29ClN2O4 — CID 19781796

IUPAC2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid
SMILESCCCCc1nc(C)c(-c2ccccc2)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C30H29ClN2O4/c1-3-4-15-26-32-20(2)27(22-11-7-5-8-12-22)29(34)33(26)19-21-16-17-25(24(31)18-21)37-28(30(35)36)23-13-9-6-10-14-23/h5-14,16-18,28H,3-4,15,19H2,1-2H3,(H,35,36)
InChIKeyDDWZFGUBNQFYCT-UHFFFAOYSA-N
MW517.03 g/mol
LogP6.47
Rot. Bonds10

About 2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid

2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid (PubChem CID 19781796) has the molecular formula C30H29ClN2O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid
PubChem CID19781796
Molecular FormulaC30H29ClN2O4
Molecular Weight517.03 g/mol
Exact Mass516.18
IUPAC Name2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid
SMILESCCCCc1nc(C)c(-c2ccccc2)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C30H29ClN2O4/c1-3-4-15-26-32-20(2)27(22-11-7-5-8-12-22)29(34)33(26)19-21-16-17-25(24(31)18-21)37-28(30(35)36)23-13-9-6-10-14-23/h5-14,16-18,28H,3-4,15,19H2,1-2H3,(H,35,36)
InChIKeyDDWZFGUBNQFYCT-UHFFFAOYSA-N
XLogP6.47
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid (CID 19781796) is 2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid is CCCCc1nc(C)c(-c2ccccc2)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(Cl)c1.
What is the InChIKey of 2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid?
The InChIKey is DDWZFGUBNQFYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O4/c1-3-4-15-26-32-20(2)27(22-11-7-5-8-12-22)29(34)33(26)19-21-16-17-25(24(31)18-21)37-28(30(35)36)23-13-9-6-10-14-23/h5-14,16-18,28H,3-4,15,19H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid?
2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid has a molecular weight of 517.03 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid is sourced from PubChem (CID 19781796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).