ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate

C24H21ClF2N4O5 — CID 118064884

IUPACethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(F)c(N3CCNC3=O)c(F)c2)c(=O)n(Cc2cccc(C)c2Cl)c1=O
InChIInChI=1S/C24H21ClF2N4O5/c1-3-36-22(33)16-12-30(15-9-17(26)20(18(27)10-15)29-8-7-28-23(29)34)24(35)31(21(16)32)11-14-6-4-5-13(2)19(14)25/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H,28,34)
InChIKeyUGMHNSKDKUSYBE-UHFFFAOYSA-N
MW518.90 g/mol
LogP2.99
Rot. Bonds6

About ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate

ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 118064884) has the molecular formula C24H21ClF2N4O5 and a molecular weight of 518.90 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate
PubChem CID118064884
Molecular FormulaC24H21ClF2N4O5
Molecular Weight518.90 g/mol
Exact Mass518.12
IUPAC Nameethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(F)c(N3CCNC3=O)c(F)c2)c(=O)n(Cc2cccc(C)c2Cl)c1=O
InChIInChI=1S/C24H21ClF2N4O5/c1-3-36-22(33)16-12-30(15-9-17(26)20(18(27)10-15)29-8-7-28-23(29)34)24(35)31(21(16)32)11-14-6-4-5-13(2)19(14)25/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H,28,34)
InChIKeyUGMHNSKDKUSYBE-UHFFFAOYSA-N
XLogP2.99
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.90
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate (CID 118064884) is ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2cc(F)c(N3CCNC3=O)c(F)c2)c(=O)n(Cc2cccc(C)c2Cl)c1=O.
What is the InChIKey of ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate?
The InChIKey is UGMHNSKDKUSYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O5/c1-3-36-22(33)16-12-30(15-9-17(26)20(18(27)10-15)29-8-7-28-23(29)34)24(35)31(21(16)32)11-14-6-4-5-13(2)19(14)25/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H,28,34).
What are the key properties of ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate?
ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 518.90 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 118064884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).