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

C21H26F3N7O — CID 174321388

IUPAC4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILES[H]/N=C/c1c(NCCN2CCOCC2)cccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIInChI=1S/C21H26F3N7O/c22-21(23,24)16-13-27-20(30-19(16)28-14-4-5-14)29-18-3-1-2-17(15(18)12-25)26-6-7-31-8-10-32-11-9-31/h1-3,12-14,25-26H,4-11H2,(H2,27,28,29,30)/b25-12+
InChIKeyRKBGLVUITOSVDX-BRJLIKDPSA-N
MW449.48 g/mol
LogP3.56
Rot. Bonds9

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

4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 174321388) has the molecular formula C21H26F3N7O and a molecular weight of 449.48 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID174321388
Molecular FormulaC21H26F3N7O
Molecular Weight449.48 g/mol
Exact Mass449.22
IUPAC Name4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILES[H]/N=C/c1c(NCCN2CCOCC2)cccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIInChI=1S/C21H26F3N7O/c22-21(23,24)16-13-27-20(30-19(16)28-14-4-5-14)29-18-3-1-2-17(15(18)12-25)26-6-7-31-8-10-32-11-9-31/h1-3,12-14,25-26H,4-11H2,(H2,27,28,29,30)/b25-12+
InChIKeyRKBGLVUITOSVDX-BRJLIKDPSA-N
XLogP3.56
TPSA98.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.56
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-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174318357
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
4-N-ethyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321332
2-N-(3,4-dichlorophenyl)-4-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080474
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-(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
4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597590
4-[3-[[2-(cyclopentylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204418

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 174321388) is 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is [H]/N=C/c1c(NCCN2CCOCC2)cccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1.
What is the InChIKey of 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is RKBGLVUITOSVDX-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H26F3N7O/c22-21(23,24)16-13-27-20(30-19(16)28-14-4-5-14)29-18-3-1-2-17(15(18)12-25)26-6-7-31-8-10-32-11-9-31/h1-3,12-14,25-26H,4-11H2,(H2,27,28,29,30)/b25-12+.
What are the key properties of 4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 449.48 g/mol, XLogP of 3.56, 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-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 174321388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).