6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine

C22H26N4O4S2 — CID 158404237

IUPAC6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2cc(NCCCS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)nc(N)n2)c1C
InChIInChI=1S/C22H26N4O4S2/c1-15-6-4-7-19(16(15)2)20-14-21(26-22(23)25-20)24-12-5-13-32(29,30)18-10-8-17(9-11-18)31(3,27)28/h4,6-11,14H,5,12-13H2,1-3H3,(H3,23,24,25,26)
InChIKeyVLZAFCKVGMTVDM-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.02
Rot. Bonds8

About 6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine

6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine (PubChem CID 158404237) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine
PubChem CID158404237
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2cc(NCCCS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)nc(N)n2)c1C
InChIInChI=1S/C22H26N4O4S2/c1-15-6-4-7-19(16(15)2)20-14-21(26-22(23)25-20)24-12-5-13-32(29,30)18-10-8-17(9-11-18)31(3,27)28/h4,6-11,14H,5,12-13H2,1-3H3,(H3,23,24,25,26)
InChIKeyVLZAFCKVGMTVDM-UHFFFAOYSA-N
XLogP3.02
TPSA132.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide
CID 118636875
N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide
CID 118559488
4-N-(2-amino-2-methylpropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 90189616
6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine
CID 155440732
6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine
CID 151725851
4-N-(2-aminopropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 142772228
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide
CID 118559397
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide
CID 118559448
N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
CID 90189505
4-[3-[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide
CID 157050203
6-(2,3-dimethylphenyl)-4-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrimidine-2,4-diamine
CID 90189739
N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide
CID 130219168

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine (CID 158404237) is 6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine is Cc1cccc(-c2cc(NCCCS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)nc(N)n2)c1C.
What is the InChIKey of 6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine?
The InChIKey is VLZAFCKVGMTVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-15-6-4-7-19(16(15)2)20-14-21(26-22(23)25-20)24-12-5-13-32(29,30)18-10-8-17(9-11-18)31(3,27)28/h4,6-11,14H,5,12-13H2,1-3H3,(H3,23,24,25,26).
What are the key properties of 6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine?
6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine has a molecular weight of 474.61 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158404237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).