[3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol

C18H14F4N4O — CID 139517892

IUPAC[3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol
SMILESOC(c1cnc(NCc2cccnc2)nc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14F4N4O/c19-15-5-12(4-14(6-15)18(20,21)22)16(27)13-9-25-17(26-10-13)24-8-11-2-1-3-23-7-11/h1-7,9-10,16,27H,8H2,(H,24,25,26)
InChIKeyQLCLRJGJEKDBEX-UHFFFAOYSA-N
MW378.33 g/mol
LogP3.72
Rot. Bonds5

About [3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol

[3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol (PubChem CID 139517892) has the molecular formula C18H14F4N4O and a molecular weight of 378.33 g/mol. Its IUPAC name is [3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol
PubChem CID139517892
Molecular FormulaC18H14F4N4O
Molecular Weight378.33 g/mol
Exact Mass378.11
IUPAC Name[3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol
SMILESOC(c1cnc(NCc2cccnc2)nc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14F4N4O/c19-15-5-12(4-14(6-15)18(20,21)22)16(27)13-9-25-17(26-10-13)24-8-11-2-1-3-23-7-11/h1-7,9-10,16,27H,8H2,(H,24,25,26)
InChIKeyQLCLRJGJEKDBEX-UHFFFAOYSA-N
XLogP3.72
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol?
The IUPAC name of [3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol (CID 139517892) is [3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol.
What is the SMILES notation for [3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol?
The canonical SMILES for [3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol is OC(c1cnc(NCc2cccnc2)nc1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of [3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol?
The InChIKey is QLCLRJGJEKDBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O/c19-15-5-12(4-14(6-15)18(20,21)22)16(27)13-9-25-17(26-10-13)24-8-11-2-1-3-23-7-11/h1-7,9-10,16,27H,8H2,(H,24,25,26).
What are the key properties of [3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol?
[3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol has a molecular weight of 378.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(trifluoromethyl)phenyl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanol is sourced from PubChem (CID 139517892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).