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

C15H16F3N7 — CID 176553311

IUPAC2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile
SMILESCNc1nc(Nc2ccc(C(C#N)NC)c(N)c2)ncc1C(F)(F)F
InChIInChI=1S/C15H16F3N7/c1-21-12(6-19)9-4-3-8(5-11(9)20)24-14-23-7-10(15(16,17)18)13(22-2)25-14/h3-5,7,12,21H,20H2,1-2H3,(H2,22,23,24,25)
InChIKeyPFLXAEMOIFEPLM-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.65
Rot. Bonds5

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

2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile (PubChem CID 176553311) has the molecular formula C15H16F3N7 and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile.

Molecular Properties

Compound Name2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile
PubChem CID176553311
Molecular FormulaC15H16F3N7
Molecular Weight351.34 g/mol
Exact Mass351.14
IUPAC Name2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile
SMILESCNc1nc(Nc2ccc(C(C#N)NC)c(N)c2)ncc1C(F)(F)F
InChIInChI=1S/C15H16F3N7/c1-21-12(6-19)9-4-3-8(5-11(9)20)24-14-23-7-10(15(16,17)18)13(22-2)25-14/h3-5,7,12,21H,20H2,1-2H3,(H2,22,23,24,25)
InChIKeyPFLXAEMOIFEPLM-UHFFFAOYSA-N
XLogP2.65
TPSA111.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
CID 174320017
2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006847
4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300
(2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile
CID 131994940
2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
CID 174322011
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine
CID 178006885
4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine
CID 151481328
(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-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine
CID 89383731
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile?
The IUPAC name of 2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile (CID 176553311) is 2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile.
What is the SMILES notation for 2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile?
The canonical SMILES for 2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile is CNc1nc(Nc2ccc(C(C#N)NC)c(N)c2)ncc1C(F)(F)F.
What is the InChIKey of 2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile?
The InChIKey is PFLXAEMOIFEPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N7/c1-21-12(6-19)9-4-3-8(5-11(9)20)24-14-23-7-10(15(16,17)18)13(22-2)25-14/h3-5,7,12,21H,20H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile?
2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile has a molecular weight of 351.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile is sourced from PubChem (CID 176553311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).