4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H19F3N6 — CID 174318902

IUPAC4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILES[H]/N=C/c1c(NCC)cccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIInChI=1S/C17H19F3N6/c1-2-22-13-4-3-5-14(11(13)8-21)25-16-23-9-12(17(18,19)20)15(26-16)24-10-6-7-10/h3-5,8-10,21-22H,2,6-7H2,1H3,(H2,23,24,25,26)/b21-8+
InChIKeyJGTWIJREHYDERP-ODCIPOBUSA-N
MW364.38 g/mol
LogP4.24
Rot. Bonds7

About 4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 174318902) has the molecular formula C17H19F3N6 and a molecular weight of 364.38 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID174318902
Molecular FormulaC17H19F3N6
Molecular Weight364.38 g/mol
Exact Mass364.16
IUPAC Name4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILES[H]/N=C/c1c(NCC)cccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIInChI=1S/C17H19F3N6/c1-2-22-13-4-3-5-14(11(13)8-21)25-16-23-9-12(17(18,19)20)15(26-16)24-10-6-7-10/h3-5,8-10,21-22H,2,6-7H2,1H3,(H2,23,24,25,26)/b21-8+
InChIKeyJGTWIJREHYDERP-ODCIPOBUSA-N
XLogP4.24
TPSA85.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174318357
4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321388
4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321332
2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium
CID 176553295
4-N-(cyclopropylmethyl)-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174318724
2-N-(1-butylindazol-4-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597659
1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol
CID 176553182
4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597590
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
4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141336716
2-chloro-N-cyclopropyl-5-(trifluoromethyl)pyrimidin-4-amine;4-N-cyclopropyl-2-N-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905687

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 174318902) is 4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is [H]/N=C/c1c(NCC)cccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1.
What is the InChIKey of 4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is JGTWIJREHYDERP-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H19F3N6/c1-2-22-13-4-3-5-14(11(13)8-21)25-16-23-9-12(17(18,19)20)15(26-16)24-10-6-7-10/h3-5,8-10,21-22H,2,6-7H2,1H3,(H2,23,24,25,26)/b21-8+.
What are the key properties of 4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 364.38 g/mol, XLogP of 4.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 174318902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).