N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide

C18H17BrClN5O2S — CID 142899026

IUPACN-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1cc(Nc2ncc(Br)c(Nc3ccc(Cl)cc3)n2)ccc1NS(C)(=O)=O
InChIInChI=1S/C18H17BrClN5O2S/c1-11-9-14(7-8-16(11)25-28(2,26)27)23-18-21-10-15(19)17(24-18)22-13-5-3-12(20)4-6-13/h3-10,25H,1-2H3,(H2,21,22,23,24)
InChIKeyJWTHFYXYQMDAJR-UHFFFAOYSA-N
MW482.79 g/mol
LogP5.06
Rot. Bonds6

About N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide

N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 142899026) has the molecular formula C18H17BrClN5O2S and a molecular weight of 482.79 g/mol. Its IUPAC name is N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID142899026
Molecular FormulaC18H17BrClN5O2S
Molecular Weight482.79 g/mol
Exact Mass481.00
IUPAC NameN-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1cc(Nc2ncc(Br)c(Nc3ccc(Cl)cc3)n2)ccc1NS(C)(=O)=O
InChIInChI=1S/C18H17BrClN5O2S/c1-11-9-14(7-8-16(11)25-28(2,26)27)23-18-21-10-15(19)17(24-18)22-13-5-3-12(20)4-6-13/h3-10,25H,1-2H3,(H2,21,22,23,24)
InChIKeyJWTHFYXYQMDAJR-UHFFFAOYSA-N
XLogP5.06
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-4-N-(4-chlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761431
2-N-(4-amino-3-methylphenyl)-4-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 142899048
5-bromo-4-N-(2,4-dichlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80759983
5-bromo-4-N-(3-bromo-4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 104781960
5-bromo-4-chloro-N-(4-chloro-3-methylphenyl)pyrimidin-2-amine
CID 168509796
4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 69489049
4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 10411813
5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80755640
N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236428
1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea
CID 24856649
N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 145360463
4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 112903833

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide (CID 142899026) is N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide is Cc1cc(Nc2ncc(Br)c(Nc3ccc(Cl)cc3)n2)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is JWTHFYXYQMDAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN5O2S/c1-11-9-14(7-8-16(11)25-28(2,26)27)23-18-21-10-15(19)17(24-18)22-13-5-3-12(20)4-6-13/h3-10,25H,1-2H3,(H2,21,22,23,24).
What are the key properties of N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide?
N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 482.79 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 142899026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).