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

C22H27ClN6O3S — CID 25070660

IUPAC2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine
SMILESCOc1c(C)cc(Nc2ncc(C)c(Nc3ccc(CNS(=O)(=O)N(C)C)cc3)n2)cc1Cl
InChIInChI=1S/C22H27ClN6O3S/c1-14-10-18(11-19(23)20(14)32-5)27-22-24-12-15(2)21(28-22)26-17-8-6-16(7-9-17)13-25-33(30,31)29(3)4/h6-12,25H,13H2,1-5H3,(H2,24,26,27,28)
InChIKeyDQSPURIGZMVDES-UHFFFAOYSA-N
MW491.02 g/mol
LogP4.14
Rot. Bonds9

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

2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine (PubChem CID 25070660) has the molecular formula C22H27ClN6O3S and a molecular weight of 491.02 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine
PubChem CID25070660
Molecular FormulaC22H27ClN6O3S
Molecular Weight491.02 g/mol
Exact Mass490.16
IUPAC Name2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine
SMILESCOc1c(C)cc(Nc2ncc(C)c(Nc3ccc(CNS(=O)(=O)N(C)C)cc3)n2)cc1Cl
InChIInChI=1S/C22H27ClN6O3S/c1-14-10-18(11-19(23)20(14)32-5)27-22-24-12-15(2)21(28-22)26-17-8-6-16(7-9-17)13-25-33(30,31)29(3)4/h6-12,25H,13H2,1-5H3,(H2,24,26,27,28)
InChIKeyDQSPURIGZMVDES-UHFFFAOYSA-N
XLogP4.14
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine 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
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(pyridin-3-yl)ethynyl)pyrimidin-4-amine
CID 11502887
5-[(3-Aminophenyl)ethynyl]-N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}pyrimidin-4-amine
CID 11612021
3-[(2-Chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 11633262
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
4-Amino-6-(4-(benzyloxy)-3-chlorophenylamino)pyrimidine-5-carbonitrile
CID 17747535
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-ethynylpyrimidin-4-amine
CID 44410414
2-[[2-[3-Chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44530123

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine?
The IUPAC name of 2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine (CID 25070660) is 2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine.
What is the SMILES notation for 2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine?
The canonical SMILES for 2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine is COc1c(C)cc(Nc2ncc(C)c(Nc3ccc(CNS(=O)(=O)N(C)C)cc3)n2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine?
The InChIKey is DQSPURIGZMVDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3S/c1-14-10-18(11-19(23)20(14)32-5)27-22-24-12-15(2)21(28-22)26-17-8-6-16(7-9-17)13-25-33(30,31)29(3)4/h6-12,25H,13H2,1-5H3,(H2,24,26,27,28).
What are the key properties of 2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine?
2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine has a molecular weight of 491.02 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine is sourced from PubChem (CID 25070660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).