5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine

C21H24Cl2N6O3S — CID 25070339

IUPAC5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
SMILESCOc1c(C)cc(Nc2ncc(Cl)c(Nc3ccc(CNS(=O)(=O)N(C)C)cc3)n2)cc1Cl
InChIInChI=1S/C21H24Cl2N6O3S/c1-13-9-16(10-17(22)19(13)32-4)27-21-24-12-18(23)20(28-21)26-15-7-5-14(6-8-15)11-25-33(30,31)29(2)3/h5-10,12,25H,11H2,1-4H3,(H2,24,26,27,28)
InChIKeyIKMGBRFNZPIVJT-UHFFFAOYSA-N
MW511.44 g/mol
LogP4.48
Rot. Bonds9

About 5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine

5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine (PubChem CID 25070339) has the molecular formula C21H24Cl2N6O3S and a molecular weight of 511.44 g/mol. Its IUPAC name is 5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
PubChem CID25070339
Molecular FormulaC21H24Cl2N6O3S
Molecular Weight511.44 g/mol
Exact Mass510.10
IUPAC Name5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
SMILESCOc1c(C)cc(Nc2ncc(Cl)c(Nc3ccc(CNS(=O)(=O)N(C)C)cc3)n2)cc1Cl
InChIInChI=1S/C21H24Cl2N6O3S/c1-13-9-16(10-17(22)19(13)32-4)27-21-24-12-18(23)20(28-21)26-15-7-5-14(6-8-15)11-25-33(30,31)29(2)3/h5-10,12,25H,11H2,1-4H3,(H2,24,26,27,28)
InChIKeyIKMGBRFNZPIVJT-UHFFFAOYSA-N
XLogP4.48
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine with MolForge

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Related Compounds

N-(3-((4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)pyrimidin-5-yl)ethynyl)phenyl)acetamide
CID 11656050
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-phenylethynyl)pyrimidin-4-amine
CID 11502866
5-[(3-Aminophenyl)ethynyl]-N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}pyrimidin-4-amine
CID 11612021
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(4-aminophenyl)ethynyl)pyrimidin-4-amine
CID 11669455
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747134
4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747138
4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747492
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-ethynylpyrimidin-4-amine
CID 44410414
1-[3-Chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 50995157
1-[3-Chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 50995158
N-(3-chloro-4-methoxyphenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 168007526
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)pyrimidin-4-amine
CID 44410411

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine?
The IUPAC name of 5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine (CID 25070339) is 5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine.
What is the SMILES notation for 5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine?
The canonical SMILES for 5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine is COc1c(C)cc(Nc2ncc(Cl)c(Nc3ccc(CNS(=O)(=O)N(C)C)cc3)n2)cc1Cl.
What is the InChIKey of 5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine?
The InChIKey is IKMGBRFNZPIVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O3S/c1-13-9-16(10-17(22)19(13)32-4)27-21-24-12-18(23)20(28-21)26-15-7-5-14(6-8-15)11-25-33(30,31)29(2)3/h5-10,12,25H,11H2,1-4H3,(H2,24,26,27,28).
What are the key properties of 5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine?
5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine has a molecular weight of 511.44 g/mol, XLogP of 4.48, 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-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine is sourced from PubChem (CID 25070339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).