[4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol

C12H9ClF3N3O — CID 86049621

IUPAC[4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol
SMILESOCc1nc(Cl)cc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H9ClF3N3O/c13-9-5-10(19-11(6-20)18-9)17-8-3-1-7(2-4-8)12(14,15)16/h1-5,20H,6H2,(H,17,18,19)
InChIKeyKSWHOVZHQXIKFL-UHFFFAOYSA-N
MW303.67 g/mol
LogP3.38
Rot. Bonds3

About [4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol

[4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol (PubChem CID 86049621) has the molecular formula C12H9ClF3N3O and a molecular weight of 303.67 g/mol. Its IUPAC name is [4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol.

Molecular Properties

Compound Name[4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol
PubChem CID86049621
Molecular FormulaC12H9ClF3N3O
Molecular Weight303.67 g/mol
Exact Mass303.04
IUPAC Name[4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol
SMILESOCc1nc(Cl)cc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H9ClF3N3O/c13-9-5-10(19-11(6-20)18-9)17-8-3-1-7(2-4-8)12(14,15)16/h1-5,20H,6H2,(H,17,18,19)
InChIKeyKSWHOVZHQXIKFL-UHFFFAOYSA-N
XLogP3.38
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol?
The IUPAC name of [4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol (CID 86049621) is [4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol.
What is the SMILES notation for [4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol?
The canonical SMILES for [4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol is OCc1nc(Cl)cc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of [4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol?
The InChIKey is KSWHOVZHQXIKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O/c13-9-5-10(19-11(6-20)18-9)17-8-3-1-7(2-4-8)12(14,15)16/h1-5,20H,6H2,(H,17,18,19).
What are the key properties of [4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol?
[4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol has a molecular weight of 303.67 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]methanol is sourced from PubChem (CID 86049621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).