[2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol

C18H19BrClF3N4O — CID 174226823

IUPAC[2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol
SMILESOCc1cc(Nc2ncc(C(F)(F)F)c(NC3CCCCC3)n2)cc(Cl)c1Br
InChIInChI=1S/C18H19BrClF3N4O/c19-15-10(9-28)6-12(7-14(15)20)26-17-24-8-13(18(21,22)23)16(27-17)25-11-4-2-1-3-5-11/h6-8,11,28H,1-5,9H2,(H2,24,25,26,27)
InChIKeyJTNQUPBLKRNMPK-UHFFFAOYSA-N
MW479.73 g/mol
LogP5.89
Rot. Bonds5

About [2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol

[2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol (PubChem CID 174226823) has the molecular formula C18H19BrClF3N4O and a molecular weight of 479.73 g/mol. Its IUPAC name is [2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol
PubChem CID174226823
Molecular FormulaC18H19BrClF3N4O
Molecular Weight479.73 g/mol
Exact Mass478.04
IUPAC Name[2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol
SMILESOCc1cc(Nc2ncc(C(F)(F)F)c(NC3CCCCC3)n2)cc(Cl)c1Br
InChIInChI=1S/C18H19BrClF3N4O/c19-15-10(9-28)6-12(7-14(15)20)26-17-24-8-13(18(21,22)23)16(27-17)25-11-4-2-1-3-5-11/h6-8,11,28H,1-5,9H2,(H2,24,25,26,27)
InChIKeyJTNQUPBLKRNMPK-UHFFFAOYSA-N
XLogP5.89
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.73
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
CID 170626306
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 21080467
cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
CID 171441473
2-chloro-N-cyclopropyl-5-(trifluoromethyl)pyrimidin-4-amine;4-N-cyclopropyl-2-N-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905687
4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080503
(3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170625982
4-N-cyclopropyl-2-N-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831501
1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218138
N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 156831539
2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol
CID 155463496
4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 90706654
5-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 21080579

Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol?
The IUPAC name of [2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol (CID 174226823) is [2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol.
What is the SMILES notation for [2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol?
The canonical SMILES for [2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol is OCc1cc(Nc2ncc(C(F)(F)F)c(NC3CCCCC3)n2)cc(Cl)c1Br.
What is the InChIKey of [2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol?
The InChIKey is JTNQUPBLKRNMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClF3N4O/c19-15-10(9-28)6-12(7-14(15)20)26-17-24-8-13(18(21,22)23)16(27-17)25-11-4-2-1-3-5-11/h6-8,11,28H,1-5,9H2,(H2,24,25,26,27).
What are the key properties of [2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol?
[2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol has a molecular weight of 479.73 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol is sourced from PubChem (CID 174226823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).