1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione

C24H21ClN4O3S — CID 1194828

IUPAC1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(Cc3ccccc3)C2=O)cc1Cl
InChIInChI=1S/C24H21ClN4O3S/c1-14-11-15(2)27-24(26-14)33-21-20(28-17-9-10-19(32-3)18(25)12-17)22(30)29(23(21)31)13-16-7-5-4-6-8-16/h4-12,28H,13H2,1-3H3
InChIKeyJHERQVUWCPKEKT-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.74
Rot. Bonds7

About 1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione

1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione (PubChem CID 1194828) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
PubChem CID1194828
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC Name1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(Cc3ccccc3)C2=O)cc1Cl
InChIInChI=1S/C24H21ClN4O3S/c1-14-11-15(2)27-24(26-14)33-21-20(28-17-9-10-19(32-3)18(25)12-17)22(30)29(23(21)31)13-16-7-5-4-6-8-16/h4-12,28H,13H2,1-3H3
InChIKeyJHERQVUWCPKEKT-UHFFFAOYSA-N
XLogP4.74
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
CID 1492226
1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
CID 1194837
1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione
CID 1492231
3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594252
3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600444
methyl 4-[[3-chloro-4-(3-chloro-4-methoxyanilino)-2,5-dioxopyrrol-1-yl]methyl]benzoate
CID 1179343
N-(3-chloro-4-methoxyphenyl)-4,6-dimethylpyrimidin-2-amine
CID 734476
3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
CID 3321090
3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 2781143
4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872842
4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112925053
N-(3-chloro-4-methoxyphenyl)-1-phenylmethanesulfonamide
CID 6468600

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione (CID 1194828) is 1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione is COc1ccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(Cc3ccccc3)C2=O)cc1Cl.
What is the InChIKey of 1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
The InChIKey is JHERQVUWCPKEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c1-14-11-15(2)27-24(26-14)33-21-20(28-17-9-10-19(32-3)18(25)12-17)22(30)29(23(21)31)13-16-7-5-4-6-8-16/h4-12,28H,13H2,1-3H3.
What are the key properties of 1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione has a molecular weight of 480.98 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione is sourced from PubChem (CID 1194828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).