2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium

C18H20F4N7O+ — CID 176553295

IUPAC2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium
SMILES[H]/N=C/c1c(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)ccc(F)c1NCC[N+](C)=O
InChIInChI=1S/C18H20F4N7O/c1-29(30)7-6-24-15-11(8-23)14(5-4-13(15)19)27-17-25-9-12(18(20,21)22)16(28-17)26-10-2-3-10/h4-5,8-10,23-24H,2-3,6-7H2,1H3,(H2,25,26,27,28)/q+1/b23-8+
InChIKeyPOHROJFLBILPDI-LIMNOBDPSA-N
MW426.40 g/mol
LogP3.77
Rot. Bonds9

About 2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium

2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium (PubChem CID 176553295) has the molecular formula C18H20F4N7O+ and a molecular weight of 426.40 g/mol. Its IUPAC name is 2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium.

Molecular Properties

Compound Name2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium
PubChem CID176553295
Molecular FormulaC18H20F4N7O+
Molecular Weight426.40 g/mol
Exact Mass426.17
IUPAC Name2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium
SMILES[H]/N=C/c1c(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)ccc(F)c1NCC[N+](C)=O
InChIInChI=1S/C18H20F4N7O/c1-29(30)7-6-24-15-11(8-23)14(5-4-13(15)19)27-17-25-9-12(18(20,21)22)16(28-17)26-10-2-3-10/h4-5,8-10,23-24H,2-3,6-7H2,1H3,(H2,25,26,27,28)/q+1/b23-8+
InChIKeyPOHROJFLBILPDI-LIMNOBDPSA-N
XLogP3.77
TPSA105.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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
4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321388
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-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141336716
4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597590
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
N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 156831539
(2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169228353
2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-difluorophenyl]morpholine-4-carbaldehyde
CID 130384913
4-N-cyclopropyl-2-N-[1-(2-methoxyethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597757

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium?
The IUPAC name of 2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium (CID 176553295) is 2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium.
What is the SMILES notation for 2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium?
The canonical SMILES for 2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium is [H]/N=C/c1c(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)ccc(F)c1NCC[N+](C)=O.
What is the InChIKey of 2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium?
The InChIKey is POHROJFLBILPDI-LIMNOBDPSA-N. The full InChI is InChI=1S/C18H20F4N7O/c1-29(30)7-6-24-15-11(8-23)14(5-4-13(15)19)27-17-25-9-12(18(20,21)22)16(28-17)26-10-2-3-10/h4-5,8-10,23-24H,2-3,6-7H2,1H3,(H2,25,26,27,28)/q+1/b23-8+.
What are the key properties of 2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium?
2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium has a molecular weight of 426.40 g/mol, XLogP of 3.77, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-fluoro-2-methanimidoylanilino]ethyl-methyl-oxoazanium is sourced from PubChem (CID 176553295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).