4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C19H20ClN5O2S — CID 90190147

IUPAC4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N)n1
InChIInChI=1S/C19H20ClN5O2S/c1-12-15(3-2-4-16(12)20)17-11-18(25-19(21)24-17)23-10-9-13-5-7-14(8-6-13)28(22,26)27/h2-8,11H,9-10H2,1H3,(H2,22,26,27)(H3,21,23,24,25)
InChIKeyZGMNXJYOIVNTJT-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.99
Rot. Bonds6

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

4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 90190147) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID90190147
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N)n1
InChIInChI=1S/C19H20ClN5O2S/c1-12-15(3-2-4-16(12)20)17-11-18(25-19(21)24-17)23-10-9-13-5-7-14(8-6-13)28(22,26)27/h2-8,11H,9-10H2,1H3,(H2,22,26,27)(H3,21,23,24,25)
InChIKeyZGMNXJYOIVNTJT-UHFFFAOYSA-N
XLogP2.99
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-Diaminopyrimidine derivative, 12a
CID 11430392
4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide
CID 122185748
N-benzyl-6-chloro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
CID 44456841
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-chlorobenzenesulfonamide
CID 44814589
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-4-methylbenzenesulfonamide
CID 44814952
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-2-methylbenzenesulfonamide
CID 50898538
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chlorobenzenesulfonamide
CID 52942018
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N,4-dimethylbenzenesulfonamide
CID 68305088
N-[6-(3,4-dichlorophenyl)-4-pyrimidinyl]benzenesulfonamide
CID 71292547
N''-(6-chloro-2-{(E)-2-[4-(methylsulfonyl)phenyl]vinyl}quinazolin-4-yl)-N,N-dimethylpropane-1,3-diamine
CID 121453081
N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-5-chloronaphthalene-1-sulfonamide
CID 118987448
(4-Chloro-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-amine
CID 44353969

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 90190147) is 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is Cc1c(Cl)cccc1-c1cc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N)n1.
What is the InChIKey of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is ZGMNXJYOIVNTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-12-15(3-2-4-16(12)20)17-11-18(25-19(21)24-17)23-10-9-13-5-7-14(8-6-13)28(22,26)27/h2-8,11H,9-10H2,1H3,(H2,22,26,27)(H3,21,23,24,25).
What are the key properties of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 417.92 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 90190147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).