4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine

C19H20N4O2S2 — CID 158635490

IUPAC4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
SMILESCCS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(SC)cc3)ncn2)c1
InChIInChI=1S/C19H20N4O2S2/c1-3-27(24,25)17-6-4-5-15(11-17)23-19-12-18(20-13-21-19)22-14-7-9-16(26-2)10-8-14/h4-13H,3H2,1-2H3,(H2,20,21,22,23)
InChIKeyHZSIOXRULLJGKH-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.48
Rot. Bonds7

About 4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine

4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine (PubChem CID 158635490) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
PubChem CID158635490
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
SMILESCCS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(SC)cc3)ncn2)c1
InChIInChI=1S/C19H20N4O2S2/c1-3-27(24,25)17-6-4-5-15(11-17)23-19-12-18(20-13-21-19)22-14-7-9-16(26-2)10-8-14/h4-13H,3H2,1-2H3,(H2,20,21,22,23)
InChIKeyHZSIOXRULLJGKH-UHFFFAOYSA-N
XLogP4.48
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(3-ethylsulfonylphenyl)-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 159359296
3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 159405176
4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine
CID 162160689
6-N-(3-ethylsulfonylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 159704122
6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one
CID 147671928
6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
CID 159988066
3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 177005071
4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 158853708
N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53328616
3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67345642

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine (CID 158635490) is 4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine is CCS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(SC)cc3)ncn2)c1.
What is the InChIKey of 4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine?
The InChIKey is HZSIOXRULLJGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-3-27(24,25)17-6-4-5-15(11-17)23-19-12-18(20-13-21-19)22-14-7-9-16(26-2)10-8-14/h4-13H,3H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine?
4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine has a molecular weight of 400.53 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 158635490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).