4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine

C18H20BF3N2O4 — CID 147332594

IUPAC4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCCCOc1cc(-c2nc(C3COB(O)C3)cc(C(F)(F)F)n2)ccc1OC
InChIInChI=1S/C18H20BF3N2O4/c1-3-6-27-15-7-11(4-5-14(15)26-2)17-23-13(12-9-19(25)28-10-12)8-16(24-17)18(20,21)22/h4-5,7-8,12,25H,3,6,9-10H2,1-2H3
InChIKeyDBYHADKMRHGYGR-UHFFFAOYSA-N
MW396.17 g/mol
LogP3.55
Rot. Bonds6

About 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine

4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 147332594) has the molecular formula C18H20BF3N2O4 and a molecular weight of 396.17 g/mol. Its IUPAC name is 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID147332594
Molecular FormulaC18H20BF3N2O4
Molecular Weight396.17 g/mol
Exact Mass396.15
IUPAC Name4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCCCOc1cc(-c2nc(C3COB(O)C3)cc(C(F)(F)F)n2)ccc1OC
InChIInChI=1S/C18H20BF3N2O4/c1-3-6-27-15-7-11(4-5-14(15)26-2)17-23-13(12-9-19(25)28-10-12)8-16(24-17)18(20,21)22/h4-5,7-8,12,25H,3,6,9-10H2,1-2H3
InChIKeyDBYHADKMRHGYGR-UHFFFAOYSA-N
XLogP3.55
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.17
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine 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 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine (CID 147332594) is 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine is CCCOc1cc(-c2nc(C3COB(O)C3)cc(C(F)(F)F)n2)ccc1OC.
What is the InChIKey of 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is DBYHADKMRHGYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BF3N2O4/c1-3-6-27-15-7-11(4-5-14(15)26-2)17-23-13(12-9-19(25)28-10-12)8-16(24-17)18(20,21)22/h4-5,7-8,12,25H,3,6,9-10H2,1-2H3.
What are the key properties of 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine?
4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 396.17 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 147332594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).