2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile

C15H14F4N6 — CID 174322011

IUPAC2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
SMILESCNc1nc(Nc2cc(F)cc(NCC#N)c2C)ncc1C(F)(F)F
InChIInChI=1S/C15H14F4N6/c1-8-11(22-4-3-20)5-9(16)6-12(8)24-14-23-7-10(15(17,18)19)13(21-2)25-14/h5-7,22H,4H2,1-2H3,(H2,21,23,24,25)
InChIKeyOCXFVKOASLUFRE-UHFFFAOYSA-N
MW354.31 g/mol
LogP3.66
Rot. Bonds5

About 2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile

2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile (PubChem CID 174322011) has the molecular formula C15H14F4N6 and a molecular weight of 354.31 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
PubChem CID174322011
Molecular FormulaC15H14F4N6
Molecular Weight354.31 g/mol
Exact Mass354.12
IUPAC Name2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
SMILESCNc1nc(Nc2cc(F)cc(NCC#N)c2C)ncc1C(F)(F)F
InChIInChI=1S/C15H14F4N6/c1-8-11(22-4-3-20)5-9(16)6-12(8)24-14-23-7-10(15(17,18)19)13(21-2)25-14/h5-7,22H,4H2,1-2H3,(H2,21,23,24,25)
InChIKeyOCXFVKOASLUFRE-UHFFFAOYSA-N
XLogP3.66
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
CID 174320017
2-N-(6-fluoro-1H-indazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597518
2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123
(2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 140943482
(2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile
CID 131994940
2-N-(2-methoxy-5-methyl-4-pyridinyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118896267
(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 166596292
4-N-methyl-2-N-[3-methyl-2-(methylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321925
4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300
2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile
CID 171597800
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile
CID 164740929
3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 150491162

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile (CID 174322011) is 2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile is CNc1nc(Nc2cc(F)cc(NCC#N)c2C)ncc1C(F)(F)F.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile?
The InChIKey is OCXFVKOASLUFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N6/c1-8-11(22-4-3-20)5-9(16)6-12(8)24-14-23-7-10(15(17,18)19)13(21-2)25-14/h5-7,22H,4H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile?
2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile has a molecular weight of 354.31 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile is sourced from PubChem (CID 174322011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).