2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile

C19H16F4N6O — CID 135389157

IUPAC2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
SMILESCC(O)CNc1nccc(-n2c(CC#N)cnc2-c2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C19H16F4N6O/c1-11(30)9-27-18-25-7-5-16(28-18)29-13(4-6-24)10-26-17(29)12-2-3-15(20)14(8-12)19(21,22)23/h2-3,5,7-8,10-11,30H,4,9H2,1H3,(H,25,27,28)
InChIKeyGXHNDVQIVCWVNB-UHFFFAOYSA-N
MW420.37 g/mol
LogP3.35
Rot. Bonds6

About 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile

2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile (PubChem CID 135389157) has the molecular formula C19H16F4N6O and a molecular weight of 420.37 g/mol. Its IUPAC name is 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
PubChem CID135389157
Molecular FormulaC19H16F4N6O
Molecular Weight420.37 g/mol
Exact Mass420.13
IUPAC Name2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
SMILESCC(O)CNc1nccc(-n2c(CC#N)cnc2-c2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C19H16F4N6O/c1-11(30)9-27-18-25-7-5-16(28-18)29-13(4-6-24)10-26-17(29)12-2-3-15(20)14(8-12)19(21,22)23/h2-3,5,7-8,10-11,30H,4,9H2,1H3,(H,25,27,28)
InChIKeyGXHNDVQIVCWVNB-UHFFFAOYSA-N
XLogP3.35
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile (CID 135389157) is 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile is CC(O)CNc1nccc(-n2c(CC#N)cnc2-c2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
The InChIKey is GXHNDVQIVCWVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6O/c1-11(30)9-27-18-25-7-5-16(28-18)29-13(4-6-24)10-26-17(29)12-2-3-15(20)14(8-12)19(21,22)23/h2-3,5,7-8,10-11,30H,4,9H2,1H3,(H,25,27,28).
What are the key properties of 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile has a molecular weight of 420.37 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile is sourced from PubChem (CID 135389157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).