3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid

C22H18Cl2N4O5 — CID 118069994

IUPAC3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(N3CCCNC3=O)cc2)c(=O)n(Cc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C22H18Cl2N4O5/c23-17-4-1-3-13(18(17)24)11-28-19(29)16(20(30)31)12-27(22(28)33)15-7-5-14(6-8-15)26-10-2-9-25-21(26)32/h1,3-8,12H,2,9-11H2,(H,25,32)(H,30,31)
InChIKeyVVLGSGJVFCLJQS-UHFFFAOYSA-N
MW489.32 g/mol
LogP2.97
Rot. Bonds5

About 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid

3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid (PubChem CID 118069994) has the molecular formula C22H18Cl2N4O5 and a molecular weight of 489.32 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid
PubChem CID118069994
Molecular FormulaC22H18Cl2N4O5
Molecular Weight489.32 g/mol
Exact Mass488.07
IUPAC Name3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(N3CCCNC3=O)cc2)c(=O)n(Cc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C22H18Cl2N4O5/c23-17-4-1-3-13(18(17)24)11-28-19(29)16(20(30)31)12-27(22(28)33)15-7-5-14(6-8-15)26-10-2-9-25-21(26)32/h1,3-8,12H,2,9-11H2,(H,25,32)(H,30,31)
InChIKeyVVLGSGJVFCLJQS-UHFFFAOYSA-N
XLogP2.97
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione
CID 174818071
3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 118091926
1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118065301
3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
CID 138752923
[3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 118063539
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-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
CID 138752922
ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate
CID 118064884
ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 118092015
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-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118069823

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid (CID 118069994) is 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid is O=C(O)c1cn(-c2ccc(N3CCCNC3=O)cc2)c(=O)n(Cc2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid?
The InChIKey is VVLGSGJVFCLJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O5/c23-17-4-1-3-13(18(17)24)11-28-19(29)16(20(30)31)12-27(22(28)33)15-7-5-14(6-8-15)26-10-2-9-25-21(26)32/h1,3-8,12H,2,9-11H2,(H,25,32)(H,30,31).
What are the key properties of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid?
3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 489.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118069994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).