[2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol

C12H17F3N2O2 — CID 82788277

IUPAC[2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol
SMILESCC(C)c1ncc(OCCCC(F)(F)F)c(CO)n1
InChIInChI=1S/C12H17F3N2O2/c1-8(2)11-16-6-10(9(7-18)17-11)19-5-3-4-12(13,14)15/h6,8,18H,3-5,7H2,1-2H3
InChIKeyUHEYOBOFMIREKV-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.81
Rot. Bonds6

About [2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol

[2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol (PubChem CID 82788277) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is [2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol.

Molecular Properties

Compound Name[2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol
PubChem CID82788277
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name[2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol
SMILESCC(C)c1ncc(OCCCC(F)(F)F)c(CO)n1
InChIInChI=1S/C12H17F3N2O2/c1-8(2)11-16-6-10(9(7-18)17-11)19-5-3-4-12(13,14)15/h6,8,18H,3-5,7H2,1-2H3
InChIKeyUHEYOBOFMIREKV-UHFFFAOYSA-N
XLogP2.81
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol?
The IUPAC name of [2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol (CID 82788277) is [2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol.
What is the SMILES notation for [2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol?
The canonical SMILES for [2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol is CC(C)c1ncc(OCCCC(F)(F)F)c(CO)n1.
What is the InChIKey of [2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol?
The InChIKey is UHEYOBOFMIREKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-8(2)11-16-6-10(9(7-18)17-11)19-5-3-4-12(13,14)15/h6,8,18H,3-5,7H2,1-2H3.
What are the key properties of [2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol?
[2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol has a molecular weight of 278.27 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-propan-2-yl-5-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]methanol is sourced from PubChem (CID 82788277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).