2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid

C21H16F4N4O3 — CID 68993273

IUPAC2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15FN4O.C2HF3O2/c20-16-8-14(6-7-15(16)10-21)17-9-19(24-12-23-17)22-11-18(25)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9,12,18,25H,11H2,(H,22,23,24);(H,6,7)/t18-;/m0./s1
InChIKeyXNRRESWYNUXGGP-FERBBOLQSA-N
MW448.38 g/mol
LogP3.93
Rot. Bonds5

About 2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid

2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 68993273) has the molecular formula C21H16F4N4O3 and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID68993273
Molecular FormulaC21H16F4N4O3
Molecular Weight448.38 g/mol
Exact Mass448.12
IUPAC Name2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15FN4O.C2HF3O2/c20-16-8-14(6-7-15(16)10-21)17-9-19(24-12-23-17)22-11-18(25)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9,12,18,25H,11H2,(H,22,23,24);(H,6,7)/t18-;/m0./s1
InChIKeyXNRRESWYNUXGGP-FERBBOLQSA-N
XLogP3.93
TPSA119.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenol
CID 143851546
5-[6-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 70963258
2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid
CID 87647769
2-[[6-(3-fluoro-5-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 163860499
4-[6-[[(2S)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzenesulfonamide
CID 68992001
2-[[6-[4-(dimethylamino)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963300
2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963269
1-phenyl-2-[[6-(4-propan-2-ylsulfanylphenyl)pyrimidin-4-yl]amino]ethanol
CID 70963319
1-[4-[6-[(2-amino-2-phenylethyl)amino]pyrimidin-4-yl]-2-fluorophenyl]ethanol
CID 75603265
2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 74950973
1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol
CID 143851574
[(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 68989169

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 68993273) is 2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is XNRRESWYNUXGGP-FERBBOLQSA-N. The full InChI is InChI=1S/C19H15FN4O.C2HF3O2/c20-16-8-14(6-7-15(16)10-21)17-9-19(24-12-23-17)22-11-18(25)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9,12,18,25H,11H2,(H,22,23,24);(H,6,7)/t18-;/m0./s1.
What are the key properties of 2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid?
2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 448.38 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68993273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).