2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid

C33H34Cl2N2O4 — CID 19781904

IUPAC2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid
SMILESCCCCc1nc(C)c(-c2ccccc2Cl)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2Cl)c(CCC)c1
InChIInChI=1S/C33H34Cl2N2O4/c1-4-6-16-29-36-21(3)30(24-12-7-9-14-26(24)34)32(38)37(29)20-22-17-18-28(23(19-22)11-5-2)41-31(33(39)40)25-13-8-10-15-27(25)35/h7-10,12-15,17-19,31H,4-6,11,16,20H2,1-3H3,(H,39,40)
InChIKeyAHMNYPNBPQWNOT-UHFFFAOYSA-N
MW593.55 g/mol
LogP8.07
Rot. Bonds12

About 2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid

2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid (PubChem CID 19781904) has the molecular formula C33H34Cl2N2O4 and a molecular weight of 593.55 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid
PubChem CID19781904
Molecular FormulaC33H34Cl2N2O4
Molecular Weight593.55 g/mol
Exact Mass592.19
IUPAC Name2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid
SMILESCCCCc1nc(C)c(-c2ccccc2Cl)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2Cl)c(CCC)c1
InChIInChI=1S/C33H34Cl2N2O4/c1-4-6-16-29-36-21(3)30(24-12-7-9-14-26(24)34)32(38)37(29)20-22-17-18-28(23(19-22)11-5-2)41-31(33(39)40)25-13-8-10-15-27(25)35/h7-10,12-15,17-19,31H,4-6,11,16,20H2,1-3H3,(H,39,40)
InChIKeyAHMNYPNBPQWNOT-UHFFFAOYSA-N
XLogP8.07
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.55
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid with MolForge

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Related Compounds

2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid
CID 19781796
4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid
CID 67757274
4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid
CID 67756296
methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate
CID 19802764
2-(2-chlorophenyl)-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid
CID 10049400
2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 19781930
2-butyl-6-chloro-3-[(2-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 19094249
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
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide
CID 54285542
2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid
CID 19781922

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid?
The IUPAC name of 2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid (CID 19781904) is 2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid is CCCCc1nc(C)c(-c2ccccc2Cl)c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2Cl)c(CCC)c1.
What is the InChIKey of 2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid?
The InChIKey is AHMNYPNBPQWNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N2O4/c1-4-6-16-29-36-21(3)30(24-12-7-9-14-26(24)34)32(38)37(29)20-22-17-18-28(23(19-22)11-5-2)41-31(33(39)40)25-13-8-10-15-27(25)35/h7-10,12-15,17-19,31H,4-6,11,16,20H2,1-3H3,(H,39,40).
What are the key properties of 2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid?
2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid has a molecular weight of 593.55 g/mol, XLogP of 8.07, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid is sourced from PubChem (CID 19781904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).