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

C19H23F3N6O2S — CID 174318724

IUPAC4-N-(cyclopropylmethyl)-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(NCC2CC2)n1
InChIInChI=1S/C19H23F3N6O2S/c1-31(29,30)8-7-24-15-3-2-4-16(13(15)9-23)27-18-26-11-14(19(20,21)22)17(28-18)25-10-12-5-6-12/h2-4,9,11-12,23-24H,5-8,10H2,1H3,(H2,25,26,27,28)/b23-9+
InChIKeyCDSDVDVWVVJCAE-NUGSKGIGSA-N
MW456.49 g/mol
LogP3.52
Rot. Bonds10

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

4-N-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 174318724) has the molecular formula C19H23F3N6O2S and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-N-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID174318724
Molecular FormulaC19H23F3N6O2S
Molecular Weight456.49 g/mol
Exact Mass456.16
IUPAC Name4-N-(cyclopropylmethyl)-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(NCC2CC2)n1
InChIInChI=1S/C19H23F3N6O2S/c1-31(29,30)8-7-24-15-3-2-4-16(13(15)9-23)27-18-26-11-14(19(20,21)22)17(28-18)25-10-12-5-6-12/h2-4,9,11-12,23-24H,5-8,10H2,1H3,(H2,25,26,27,28)/b23-9+
InChIKeyCDSDVDVWVVJCAE-NUGSKGIGSA-N
XLogP3.52
TPSA119.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.52
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-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-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
1-[3-[[4-(cyclopropylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218149
1-[3-[[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335076
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606319
N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497273
4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597590
1-[4-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
CID 24965668
1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol
CID 176553182

Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 174318724) is 4-N-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(cyclopropylmethyl)-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(NCC2CC2)n1.
What is the InChIKey of 4-N-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is CDSDVDVWVVJCAE-NUGSKGIGSA-N. The full InChI is InChI=1S/C19H23F3N6O2S/c1-31(29,30)8-7-24-15-3-2-4-16(13(15)9-23)27-18-26-11-14(19(20,21)22)17(28-18)25-10-12-5-6-12/h2-4,9,11-12,23-24H,5-8,10H2,1H3,(H2,25,26,27,28)/b23-9+.
What are the key properties of 4-N-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 456.49 g/mol, XLogP of 3.52, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 174318724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).