4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C18H21F3N6O2S — CID 174318357

IUPAC4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILES[H]/N=C/c1c(NCCS(C)(=O)=O)cccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIInChI=1S/C18H21F3N6O2S/c1-30(28,29)8-7-23-14-3-2-4-15(12(14)9-22)26-17-24-10-13(18(19,20)21)16(27-17)25-11-5-6-11/h2-4,9-11,22-23H,5-8H2,1H3,(H2,24,25,26,27)/b22-9+
InChIKeyNYYRRYHSTDZYLY-LSFURLLWSA-N
MW442.47 g/mol
LogP3.27
Rot. Bonds9

About 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 174318357) has the molecular formula C18H21F3N6O2S and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID174318357
Molecular FormulaC18H21F3N6O2S
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILES[H]/N=C/c1c(NCCS(C)(=O)=O)cccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIInChI=1S/C18H21F3N6O2S/c1-30(28,29)8-7-23-14-3-2-4-15(12(14)9-22)26-17-24-10-13(18(19,20)21)16(27-17)25-11-5-6-11/h2-4,9-11,22-23H,5-8H2,1H3,(H2,24,25,26,27)/b22-9+
InChIKeyNYYRRYHSTDZYLY-LSFURLLWSA-N
XLogP3.27
TPSA119.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174318902
4-N-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174318724
4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321332
4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321388
2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium
CID 176553295
4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597590
[5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol
CID 176553302
1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol
CID 176553182
4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141336716
4-N-cyclopropyl-2-N-[1-(2-methoxyethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597757
4-N-cyclopropyl-2-N-(1-cyclopropylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597579
2-N-(1-butylindazol-4-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597659

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 174318357) is 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is [H]/N=C/c1c(NCCS(C)(=O)=O)cccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1.
What is the InChIKey of 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is NYYRRYHSTDZYLY-LSFURLLWSA-N. The full InChI is InChI=1S/C18H21F3N6O2S/c1-30(28,29)8-7-23-14-3-2-4-15(12(14)9-22)26-17-24-10-13(18(19,20)21)16(27-17)25-11-5-6-11/h2-4,9-11,22-23H,5-8H2,1H3,(H2,24,25,26,27)/b22-9+.
What are the key properties of 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 442.47 g/mol, XLogP of 3.27, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 174318357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).