1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one

C18H18BrF3N2O5 — CID 164856201

IUPAC1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one
SMILESO=c1nc(OCC2COCCO2)ccn1Cc1cc(OCC(F)(F)F)ccc1Br
InChIInChI=1S/C18H18BrF3N2O5/c19-15-2-1-13(29-11-18(20,21)22)7-12(15)8-24-4-3-16(23-17(24)25)28-10-14-9-26-5-6-27-14/h1-4,7,14H,5-6,8-11H2
InChIKeyZFWCGCHGUKCKAQ-UHFFFAOYSA-N
MW479.25 g/mol
LogP2.79
Rot. Bonds7

About 1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one

1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one (PubChem CID 164856201) has the molecular formula C18H18BrF3N2O5 and a molecular weight of 479.25 g/mol. Its IUPAC name is 1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one.

Molecular Properties

Compound Name1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one
PubChem CID164856201
Molecular FormulaC18H18BrF3N2O5
Molecular Weight479.25 g/mol
Exact Mass478.04
IUPAC Name1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one
SMILESO=c1nc(OCC2COCCO2)ccn1Cc1cc(OCC(F)(F)F)ccc1Br
InChIInChI=1S/C18H18BrF3N2O5/c19-15-2-1-13(29-11-18(20,21)22)7-12(15)8-24-4-3-16(23-17(24)25)28-10-14-9-26-5-6-27-14/h1-4,7,14H,5-6,8-11H2
InChIKeyZFWCGCHGUKCKAQ-UHFFFAOYSA-N
XLogP2.79
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one?
The IUPAC name of 1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one (CID 164856201) is 1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one.
What is the SMILES notation for 1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one?
The canonical SMILES for 1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one is O=c1nc(OCC2COCCO2)ccn1Cc1cc(OCC(F)(F)F)ccc1Br.
What is the InChIKey of 1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one?
The InChIKey is ZFWCGCHGUKCKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O5/c19-15-2-1-13(29-11-18(20,21)22)7-12(15)8-24-4-3-16(23-17(24)25)28-10-14-9-26-5-6-27-14/h1-4,7,14H,5-6,8-11H2.
What are the key properties of 1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one?
1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one has a molecular weight of 479.25 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one is sourced from PubChem (CID 164856201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).