5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine

C20H21Cl3N6O3S — CID 67093956

IUPAC5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
SMILESCOc1c(Cl)cc(Nc2ncc(Cl)c(Nc3ccccc3CNS(=O)(=O)N(C)C)n2)cc1Cl
InChIInChI=1S/C20H21Cl3N6O3S/c1-29(2)33(30,31)25-10-12-6-4-5-7-17(12)27-19-16(23)11-24-20(28-19)26-13-8-14(21)18(32-3)15(22)9-13/h4-9,11,25H,10H2,1-3H3,(H2,24,26,27,28)
InChIKeyWUWJCEBBVFBRQQ-UHFFFAOYSA-N
MW531.85 g/mol
LogP4.83
Rot. Bonds9

About 5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine

5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine (PubChem CID 67093956) has the molecular formula C20H21Cl3N6O3S and a molecular weight of 531.85 g/mol. Its IUPAC name is 5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
PubChem CID67093956
Molecular FormulaC20H21Cl3N6O3S
Molecular Weight531.85 g/mol
Exact Mass530.05
IUPAC Name5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
SMILESCOc1c(Cl)cc(Nc2ncc(Cl)c(Nc3ccccc3CNS(=O)(=O)N(C)C)n2)cc1Cl
InChIInChI=1S/C20H21Cl3N6O3S/c1-29(2)33(30,31)25-10-12-6-4-5-7-17(12)27-19-16(23)11-24-20(28-19)26-13-8-14(21)18(32-3)15(22)9-13/h4-9,11,25H,10H2,1-3H3,(H2,24,26,27,28)
InChIKeyWUWJCEBBVFBRQQ-UHFFFAOYSA-N
XLogP4.83
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.85
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine 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

2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine
CID 67093520
[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 90835460
5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
CID 25070986
N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236448
N-[3-[[5-chloro-2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]cyclopropanesulfonamide
CID 25073489
N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093890
5-chloro-4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 25070016
N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
CID 25073795
5-chloro-2-N-(2-methoxy-4-pyridinyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 155665823
5-chloro-4-N-(2-methylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 155665811
6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine
CID 162715731
5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine
CID 67093726

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine?
The IUPAC name of 5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine (CID 67093956) is 5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine.
What is the SMILES notation for 5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine?
The canonical SMILES for 5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine is COc1c(Cl)cc(Nc2ncc(Cl)c(Nc3ccccc3CNS(=O)(=O)N(C)C)n2)cc1Cl.
What is the InChIKey of 5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine?
The InChIKey is WUWJCEBBVFBRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N6O3S/c1-29(2)33(30,31)25-10-12-6-4-5-7-17(12)27-19-16(23)11-24-20(28-19)26-13-8-14(21)18(32-3)15(22)9-13/h4-9,11,25H,10H2,1-3H3,(H2,24,26,27,28).
What are the key properties of 5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine?
5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine has a molecular weight of 531.85 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine is sourced from PubChem (CID 67093956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).