6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine

C18H16F3N5O2S — CID 159988066

IUPAC6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCCS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(F)(F)F)cn3)ncn2)c1
InChIInChI=1S/C18H16F3N5O2S/c1-2-29(27,28)14-5-3-4-13(8-14)25-16-9-17(24-11-23-16)26-15-7-6-12(10-22-15)18(19,20)21/h3-11H,2H2,1H3,(H2,22,23,24,25,26)
InChIKeyOGOYKZRUYHIVCE-UHFFFAOYSA-N
MW423.42 g/mol
LogP4.17
Rot. Bonds6

About 6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine

6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine (PubChem CID 159988066) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is 6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
PubChem CID159988066
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC Name6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCCS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(F)(F)F)cn3)ncn2)c1
InChIInChI=1S/C18H16F3N5O2S/c1-2-29(27,28)14-5-3-4-13(8-14)25-16-9-17(24-11-23-16)26-15-7-6-12(10-22-15)18(19,20)21/h3-11H,2H2,1H3,(H2,22,23,24,25,26)
InChIKeyOGOYKZRUYHIVCE-UHFFFAOYSA-N
XLogP4.17
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-(3-ethylsulfonylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 159704122
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-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
CID 158635490
4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine
CID 162160689
6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one
CID 147671928
N-[6-[3-(trifluoromethyl)anilino]-3-pyridinyl]propane-1-sulfonamide
CID 113020236
6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile
CID 158062441
4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine
CID 158566706
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
2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
CID 155343072
4-N-(2-chloro-5-ethylsulfonylphenyl)-6-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine
CID 147755411

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine (CID 159988066) is 6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine is CCS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(F)(F)F)cn3)ncn2)c1.
What is the InChIKey of 6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
The InChIKey is OGOYKZRUYHIVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c1-2-29(27,28)14-5-3-4-13(8-14)25-16-9-17(24-11-23-16)26-15-7-6-12(10-22-15)18(19,20)21/h3-11H,2H2,1H3,(H2,22,23,24,25,26).
What are the key properties of 6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine has a molecular weight of 423.42 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 159988066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).