4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide

C20H20ClFN4O2S — CID 159279676

IUPAC4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide
SMILESCc1cc(Cl)cc(-c2cc(CCCc3ccc(S(N)(=O)=O)cc3)nc(N)n2)c1F
InChIInChI=1S/C20H20ClFN4O2S/c1-12-9-14(21)10-17(19(12)22)18-11-15(25-20(23)26-18)4-2-3-13-5-7-16(8-6-13)29(24,27)28/h5-11H,2-4H2,1H3,(H2,23,25,26)(H2,24,27,28)
InChIKeyURTYGKCEPIQMPY-UHFFFAOYSA-N
MW434.92 g/mol
LogP3.65
Rot. Bonds6

About 4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide

4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide (PubChem CID 159279676) has the molecular formula C20H20ClFN4O2S and a molecular weight of 434.92 g/mol. Its IUPAC name is 4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide
PubChem CID159279676
Molecular FormulaC20H20ClFN4O2S
Molecular Weight434.92 g/mol
Exact Mass434.10
IUPAC Name4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide
SMILESCc1cc(Cl)cc(-c2cc(CCCc3ccc(S(N)(=O)=O)cc3)nc(N)n2)c1F
InChIInChI=1S/C20H20ClFN4O2S/c1-12-9-14(21)10-17(19(12)22)18-11-15(25-20(23)26-18)4-2-3-13-5-7-16(8-6-13)29(24,27)28/h5-11H,2-4H2,1H3,(H2,23,25,26)(H2,24,27,28)
InChIKeyURTYGKCEPIQMPY-UHFFFAOYSA-N
XLogP3.65
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide
CID 157050203
4-[2-[[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 118559221
4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]benzamide
CID 161137861
4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide
CID 157412886
4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide
CID 161008621
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide
CID 118559397
4-[3-[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide;N-[3-(2-amino-6-ethylpyrimidin-4-yl)phenyl]-2-hydroxybenzamide;1-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2,2,2-trifluoroethanone;4-[3-(aminomethyl)phenyl]-6-ethylpyrimidin-2-amine;4-[4-(aminomethyl)phenyl]-6-ethylpyrimidin-2-amine
CID 158894660
2-(4-chloro-2-methylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2683015
3-(3-chloro-4-methylanilino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 109027647
N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]morpholine-4-carboxamide
CID 157233431
4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N,N-dimethylbenzenesulfonamide;4-[3-[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]propyl]-N,N-dimethylbenzenesulfonamide;4-[3-[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]propyl]-N,N-dimethylbenzenesulfonamide;4-(3-chloro-2-methylphenyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine;4-[[1-[(4-chlorophenyl)methyl]cyclopropyl]methyl]-6-(2,3-dimethylphenyl)pyrimidin-2-amine;4-(2,3-dichlorophenyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine
CID 158836738
4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine
CID 159944545

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide (CID 159279676) is 4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide is Cc1cc(Cl)cc(-c2cc(CCCc3ccc(S(N)(=O)=O)cc3)nc(N)n2)c1F.
What is the InChIKey of 4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide?
The InChIKey is URTYGKCEPIQMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S/c1-12-9-14(21)10-17(19(12)22)18-11-15(25-20(23)26-18)4-2-3-13-5-7-16(8-6-13)29(24,27)28/h5-11H,2-4H2,1H3,(H2,23,25,26)(H2,24,27,28).
What are the key properties of 4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide?
4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide has a molecular weight of 434.92 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 159279676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).