4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol

C14H21BrF2N4O — CID 134164002

IUPAC4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCC(F)(F)CNc1ncc(Br)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C14H21BrF2N4O/c1-2-14(16,17)8-19-13-18-7-11(15)12(21-13)20-9-3-5-10(22)6-4-9/h7,9-10,22H,2-6,8H2,1H3,(H2,18,19,20,21)
InChIKeyUITNPHBWRSOTHR-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.41
Rot. Bonds6

About 4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 134164002) has the molecular formula C14H21BrF2N4O and a molecular weight of 379.25 g/mol. Its IUPAC name is 4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID134164002
Molecular FormulaC14H21BrF2N4O
Molecular Weight379.25 g/mol
Exact Mass378.09
IUPAC Name4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCC(F)(F)CNc1ncc(Br)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C14H21BrF2N4O/c1-2-14(16,17)8-19-13-18-7-11(15)12(21-13)20-9-3-5-10(22)6-4-9/h7,9-10,22H,2-6,8H2,1H3,(H2,18,19,20,21)
InChIKeyUITNPHBWRSOTHR-UHFFFAOYSA-N
XLogP3.41
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 134164002) is 4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is CCC(F)(F)CNc1ncc(Br)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is UITNPHBWRSOTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF2N4O/c1-2-14(16,17)8-19-13-18-7-11(15)12(21-13)20-9-3-5-10(22)6-4-9/h7,9-10,22H,2-6,8H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 379.25 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-(2,2-difluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 134164002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).