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

C24H21ClN4O2S — CID 1194837

IUPAC1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
SMILESCc1cc(C)nc(SC2=C(Nc3ccc(Cl)cc3C)C(=O)N(Cc3ccccc3)C2=O)n1
InChIInChI=1S/C24H21ClN4O2S/c1-14-11-18(25)9-10-19(14)28-20-21(32-24-26-15(2)12-16(3)27-24)23(31)29(22(20)30)13-17-7-5-4-6-8-17/h4-12,28H,13H2,1-3H3
InChIKeyRPBLSZRNJUJGQE-UHFFFAOYSA-N
MW464.98 g/mol
LogP5.04
Rot. Bonds6

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

1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione (PubChem CID 1194837) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is 1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
PubChem CID1194837
Molecular FormulaC24H21ClN4O2S
Molecular Weight464.98 g/mol
Exact Mass464.11
IUPAC Name1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
SMILESCc1cc(C)nc(SC2=C(Nc3ccc(Cl)cc3C)C(=O)N(Cc3ccccc3)C2=O)n1
InChIInChI=1S/C24H21ClN4O2S/c1-14-11-18(25)9-10-19(14)28-20-21(32-24-26-15(2)12-16(3)27-24)23(31)29(22(20)30)13-17-7-5-4-6-8-17/h4-12,28H,13H2,1-3H3
InChIKeyRPBLSZRNJUJGQE-UHFFFAOYSA-N
XLogP5.04
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-(2-fluoroanilino)pyrrole-2,5-dione
CID 1492231
1-benzyl-3-(3-chloroanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
CID 1492226
1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
CID 1194828
1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione
CID 720409
1-benzyl-3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)pyrrole-2,5-dione
CID 110599221
3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594305
3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
CID 3321090
1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
CID 110596883
5-benzyl-2-(4-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one
CID 136779025
2-(4-chloro-2-methylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209247
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
CID 1407640
4-chloro-2-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline
CID 79031823

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione (CID 1194837) is 1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione is Cc1cc(C)nc(SC2=C(Nc3ccc(Cl)cc3C)C(=O)N(Cc3ccccc3)C2=O)n1.
What is the InChIKey of 1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
The InChIKey is RPBLSZRNJUJGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c1-14-11-18(25)9-10-19(14)28-20-21(32-24-26-15(2)12-16(3)27-24)23(31)29(22(20)30)13-17-7-5-4-6-8-17/h4-12,28H,13H2,1-3H3.
What are the key properties of 1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione has a molecular weight of 464.98 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione is sourced from PubChem (CID 1194837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).