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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Related Compounds

2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid
CID 19781904
4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid
CID 67757274
methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate
CID 19802764
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid
CID 19781778
2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid
CID 19781922
4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid
CID 67756296
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
CID 91928662
5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one
CID 143677339
ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 22407466
methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate
CID 89131667

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).