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

C17H21F3N6O2S — CID 174321332

IUPAC4-N-ethyl-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(NCC)n1
InChIInChI=1S/C17H21F3N6O2S/c1-3-22-15-12(17(18,19)20)10-24-16(26-15)25-14-6-4-5-13(11(14)9-21)23-7-8-29(2,27)28/h4-6,9-10,21,23H,3,7-8H2,1-2H3,(H2,22,24,25,26)/b21-9+
InChIKeySYVTVGKSPKHHIY-ZVBGSRNCSA-N
MW430.46 g/mol
LogP3.12
Rot. Bonds9

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

4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 174321332) has the molecular formula C17H21F3N6O2S and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID174321332
Molecular FormulaC17H21F3N6O2S
Molecular Weight430.46 g/mol
Exact Mass430.14
IUPAC Name4-N-ethyl-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(NCC)n1
InChIInChI=1S/C17H21F3N6O2S/c1-3-22-15-12(17(18,19)20)10-24-16(26-15)25-14-6-4-5-13(11(14)9-21)23-7-8-29(2,27)28/h4-6,9-10,21,23H,3,7-8H2,1-2H3,(H2,22,24,25,26)/b21-9+
InChIKeySYVTVGKSPKHHIY-ZVBGSRNCSA-N
XLogP3.12
TPSA119.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.12
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-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174318724
4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174318357
4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174318902
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-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093070
4-N-ethyl-2-N-(1-ethylsulfonyl-3-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093355
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606319
2-N-(5-tert-butyl-1H-pyrazol-4-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141336709
2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606301
2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
CID 174320017
N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]ethanesulfonamide
CID 91601387

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 174321332) is 4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-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(NCC)n1.
What is the InChIKey of 4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is SYVTVGKSPKHHIY-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H21F3N6O2S/c1-3-22-15-12(17(18,19)20)10-24-16(26-15)25-14-6-4-5-13(11(14)9-21)23-7-8-29(2,27)28/h4-6,9-10,21,23H,3,7-8H2,1-2H3,(H2,22,24,25,26)/b21-9+.
What are the key properties of 4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 430.46 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 174321332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).