2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile

C15H14F3N7 — CID 174320017

IUPAC2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
SMILES[H]/N=C/c1ccc(Nc2ncc(C(F)(F)F)c(NC)n2)cc1NCC#N
InChIInChI=1S/C15H14F3N7/c1-21-13-11(15(16,17)18)8-23-14(25-13)24-10-3-2-9(7-20)12(6-10)22-5-4-19/h2-3,6-8,20,22H,5H2,1H3,(H2,21,23,24,25)/b20-7+
InChIKeyATCSSUAPBSTHPH-IFRROFPPSA-N
MW349.32 g/mol
LogP3.21
Rot. Bonds6

About 2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile

2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile (PubChem CID 174320017) has the molecular formula C15H14F3N7 and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile.

Molecular Properties

Compound Name2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
PubChem CID174320017
Molecular FormulaC15H14F3N7
Molecular Weight349.32 g/mol
Exact Mass349.13
IUPAC Name2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
SMILES[H]/N=C/c1ccc(Nc2ncc(C(F)(F)F)c(NC)n2)cc1NCC#N
InChIInChI=1S/C15H14F3N7/c1-21-13-11(15(16,17)18)8-23-14(25-13)24-10-3-2-9(7-20)12(6-10)22-5-4-19/h2-3,6-8,20,22H,5H2,1H3,(H2,21,23,24,25)/b20-7+
InChIKeyATCSSUAPBSTHPH-IFRROFPPSA-N
XLogP3.21
TPSA109.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
CID 174322011
2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile
CID 176553311
2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006847
3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 150491162
(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 166596292
N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide
CID 145025585
(2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 140943482
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174690375
4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174318902
2-N-[3-amino-2-methyl-4-[(Z)-pent-1-enyl]phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321508

Frequently Asked Questions

What is the IUPAC name of 2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile?
The IUPAC name of 2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile (CID 174320017) is 2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile.
What is the SMILES notation for 2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile?
The canonical SMILES for 2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile is [H]/N=C/c1ccc(Nc2ncc(C(F)(F)F)c(NC)n2)cc1NCC#N.
What is the InChIKey of 2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile?
The InChIKey is ATCSSUAPBSTHPH-IFRROFPPSA-N. The full InChI is InChI=1S/C15H14F3N7/c1-21-13-11(15(16,17)18)8-23-14(25-13)24-10-3-2-9(7-20)12(6-10)22-5-4-19/h2-3,6-8,20,22H,5H2,1H3,(H2,21,23,24,25)/b20-7+.
What are the key properties of 2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile?
2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile has a molecular weight of 349.32 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile is sourced from PubChem (CID 174320017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).