[[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol

C20H18F4N4O — CID 123672413

IUPAC[[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol
SMILESCc1ncc(NC(O)NCc2cc(F)ccc2C(F)(F)F)c(-c2ccccc2)n1
InChIInChI=1S/C20H18F4N4O/c1-12-25-11-17(18(27-12)13-5-3-2-4-6-13)28-19(29)26-10-14-9-15(21)7-8-16(14)20(22,23)24/h2-9,11,19,26,28-29H,10H2,1H3
InChIKeyAPPJBECRKMLFDE-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.09
Rot. Bonds6

About [[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol

[[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol (PubChem CID 123672413) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is [[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol.

Molecular Properties

Compound Name[[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol
PubChem CID123672413
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC Name[[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol
SMILESCc1ncc(NC(O)NCc2cc(F)ccc2C(F)(F)F)c(-c2ccccc2)n1
InChIInChI=1S/C20H18F4N4O/c1-12-25-11-17(18(27-12)13-5-3-2-4-6-13)28-19(29)26-10-14-9-15(21)7-8-16(14)20(22,23)24/h2-9,11,19,26,28-29H,10H2,1H3
InChIKeyAPPJBECRKMLFDE-UHFFFAOYSA-N
XLogP4.09
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol?
The IUPAC name of [[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol (CID 123672413) is [[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol.
What is the SMILES notation for [[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol?
The canonical SMILES for [[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol is Cc1ncc(NC(O)NCc2cc(F)ccc2C(F)(F)F)c(-c2ccccc2)n1.
What is the InChIKey of [[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol?
The InChIKey is APPJBECRKMLFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O/c1-12-25-11-17(18(27-12)13-5-3-2-4-6-13)28-19(29)26-10-14-9-15(21)7-8-16(14)20(22,23)24/h2-9,11,19,26,28-29H,10H2,1H3.
What are the key properties of [[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol?
[[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol has a molecular weight of 406.38 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-fluoro-2-(trifluoromethyl)phenyl]methylamino]-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol is sourced from PubChem (CID 123672413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).