[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol

C12H9ClF3N3O — CID 58168920

IUPAC[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
SMILESOCc1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O/c13-8-2-1-3-9(4-8)18-11-17-5-7(6-20)10(19-11)12(14,15)16/h1-5,20H,6H2,(H,17,18,19)
InChIKeyYMTDRXUSUZNXSO-UHFFFAOYSA-N
MW303.67 g/mol
LogP3.38
Rot. Bonds3

About [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol

[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol (PubChem CID 58168920) has the molecular formula C12H9ClF3N3O and a molecular weight of 303.67 g/mol. Its IUPAC name is [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
PubChem CID58168920
Molecular FormulaC12H9ClF3N3O
Molecular Weight303.67 g/mol
Exact Mass303.04
IUPAC Name[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
SMILESOCc1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O/c13-8-2-1-3-9(4-8)18-11-17-5-7(6-20)10(19-11)12(14,15)16/h1-5,20H,6H2,(H,17,18,19)
InChIKeyYMTDRXUSUZNXSO-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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Related Compounds

N-(3-chlorophenyl)-5-[(dimethylamino)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 11509091
1-[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]ethanol
CID 59825980
[1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid
CID 11575936
N-(3-chlorophenyl)-5-[[(6-methoxy-3-pyridinyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 59825953
N-(3-chlorophenyl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 69232407
2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321948
2-N-(3-chlorophenyl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
CID 4688948
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433
5-[(cyclopropylamino)methyl]-N-(2,4-dichlorophenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 11717781
2-N-(3-chlorophenyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112903722
N-(3-chlorophenyl)-5-cyclopropylpyrimidin-2-amine
CID 126516203
N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride
CID 11639816

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The IUPAC name of [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol (CID 58168920) is [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol.
What is the SMILES notation for [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The canonical SMILES for [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol is OCc1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The InChIKey is YMTDRXUSUZNXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O/c13-8-2-1-3-9(4-8)18-11-17-5-7(6-20)10(19-11)12(14,15)16/h1-5,20H,6H2,(H,17,18,19).
What are the key properties of [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-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 [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol is sourced from PubChem (CID 58168920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).