N-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

C18H19N5O2S — CID 53328965

IUPACN-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(C)c3)ncn2)c1
InChIInChI=1S/C18H19N5O2S/c1-13-5-3-6-14(9-13)22-17-11-18(21-12-20-17)23-15-7-4-8-16(10-15)26(24,25)19-2/h3-12,19H,1-2H3,(H2,20,21,22,23)
InChIKeyWJHKUMPTDFBBGR-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.18
Rot. Bonds6

About N-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 53328965) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID53328965
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC NameN-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(C)c3)ncn2)c1
InChIInChI=1S/C18H19N5O2S/c1-13-5-3-6-14(9-13)22-17-11-18(21-12-20-17)23-15-7-4-8-16(10-15)26(24,25)19-2/h3-12,19H,1-2H3,(H2,20,21,22,23)
InChIKeyWJHKUMPTDFBBGR-UHFFFAOYSA-N
XLogP3.18
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Urea deriv. 19
CID 5329825
Urea deriv. 20
CID 5329826
TG101209
CID 16722832
4-((6-Amino-4-Pyrimidinyl)Amino)Benzenesulfonamide
CID 2608
Urea isostere 14
CID 5329820
Urea isostere 15
CID 5329821
Urea isostere 16
CID 5329822
Urea deriv. 27
CID 5329833
Urea deriv. 29
CID 5329835
N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
CID 67345149
N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide
CID 25138203
N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67995956

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (CID 53328965) is N-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(C)c3)ncn2)c1.
What is the InChIKey of N-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is WJHKUMPTDFBBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-13-5-3-6-14(9-13)22-17-11-18(21-12-20-17)23-15-7-4-8-16(10-15)26(24,25)19-2/h3-12,19H,1-2H3,(H2,20,21,22,23).
What are the key properties of N-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 369.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 53328965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).