1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid

C22H15Cl2F3N4O5 — CID 118065301

IUPAC1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(N3CCNC3=O)c(Cl)c2)c(=O)n(Cc2cccc(C(F)(F)F)c2Cl)c1=O
InChIInChI=1S/C22H15Cl2F3N4O5/c23-15-8-12(4-5-16(15)29-7-6-28-20(29)35)30-10-13(19(33)34)18(32)31(21(30)36)9-11-2-1-3-14(17(11)24)22(25,26)27/h1-5,8,10H,6-7,9H2,(H,28,35)(H,33,34)
InChIKeyMPTLHPLGSVZNMW-UHFFFAOYSA-N
MW543.29 g/mol
LogP3.60
Rot. Bonds5

About 1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 118065301) has the molecular formula C22H15Cl2F3N4O5 and a molecular weight of 543.29 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID118065301
Molecular FormulaC22H15Cl2F3N4O5
Molecular Weight543.29 g/mol
Exact Mass542.04
IUPAC Name1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(N3CCNC3=O)c(Cl)c2)c(=O)n(Cc2cccc(C(F)(F)F)c2Cl)c1=O
InChIInChI=1S/C22H15Cl2F3N4O5/c23-15-8-12(4-5-16(15)29-7-6-28-20(29)35)30-10-13(19(33)34)18(32)31(21(30)36)9-11-2-1-3-14(17(11)24)22(25,26)27/h1-5,8,10H,6-7,9H2,(H,28,35)(H,33,34)
InChIKeyMPTLHPLGSVZNMW-UHFFFAOYSA-N
XLogP3.60
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.29
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-hydroxy-1-methyl-2,3-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 163686891
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid
CID 118092090
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 90013982
3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 163880786
3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118069994
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118092091
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118065084
3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 118091926
1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 90021359
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118069823
1-[3-hydroxy-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118091940
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 90013668

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 118065301) is 1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is O=C(O)c1cn(-c2ccc(N3CCNC3=O)c(Cl)c2)c(=O)n(Cc2cccc(C(F)(F)F)c2Cl)c1=O.
What is the InChIKey of 1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is MPTLHPLGSVZNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N4O5/c23-15-8-12(4-5-16(15)29-7-6-28-20(29)35)30-10-13(19(33)34)18(32)31(21(30)36)9-11-2-1-3-14(17(11)24)22(25,26)27/h1-5,8,10H,6-7,9H2,(H,28,35)(H,33,34).
What are the key properties of 1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 543.29 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 118065301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).