3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C19H21N5O2S — CID 123147947

IUPAC3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCc1cc(C)cc(Nc2cc(NCc3cccc(S(N)(=O)=O)c3)ncn2)c1
InChIInChI=1S/C19H21N5O2S/c1-13-6-14(2)8-16(7-13)24-19-10-18(22-12-23-19)21-11-15-4-3-5-17(9-15)27(20,25)26/h3-10,12H,11H2,1-2H3,(H2,20,25,26)(H2,21,22,23,24)
InChIKeyMJRUNJJDCSATMH-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.10
Rot. Bonds6

About 3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide

3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 123147947) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID123147947
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCc1cc(C)cc(Nc2cc(NCc3cccc(S(N)(=O)=O)c3)ncn2)c1
InChIInChI=1S/C19H21N5O2S/c1-13-6-14(2)8-16(7-13)24-19-10-18(22-12-23-19)21-11-15-4-3-5-17(9-15)27(20,25)26/h3-10,12H,11H2,1-2H3,(H2,20,25,26)(H2,21,22,23,24)
InChIKeyMJRUNJJDCSATMH-UHFFFAOYSA-N
XLogP3.10
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 123327983
3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 67324953
6-N-[(3-methylphenyl)methyl]-4-N-phenylpyrimidine-4,6-diamine
CID 112859074
4-[2-[[6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112859175
3-[[(4-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 60860114
6-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 80791292
6-N-ethyl-4-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 80791044
3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 133418607
4-N-tert-butyl-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859062
3-[(2,4,6-trimethylphenyl)methylamino]benzenesulfonamide
CID 28541147
6-N-benzyl-4-N-(2,6-dimethylphenyl)pyrimidine-4,6-diamine
CID 112858793
6-N-benzyl-4-N-(2,5-dimethylphenyl)pyrimidine-4,6-diamine
CID 112858790

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 123147947) is 3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide is Cc1cc(C)cc(Nc2cc(NCc3cccc(S(N)(=O)=O)c3)ncn2)c1.
What is the InChIKey of 3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is MJRUNJJDCSATMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-13-6-14(2)8-16(7-13)24-19-10-18(22-12-23-19)21-11-15-4-3-5-17(9-15)27(20,25)26/h3-10,12H,11H2,1-2H3,(H2,20,25,26)(H2,21,22,23,24).
What are the key properties of 3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 383.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 123147947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).