4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-methylpyrimidine

C18H23BN2O4 — CID 148512181

IUPAC4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-methylpyrimidine
SMILESCCCOc1cc(-c2nc(C)cc(C3COB(O)C3)n2)ccc1OC
InChIInChI=1S/C18H23BN2O4/c1-4-7-24-17-9-13(5-6-16(17)23-3)18-20-12(2)8-15(21-18)14-10-19(22)25-11-14/h5-6,8-9,14,22H,4,7,10-11H2,1-3H3
InChIKeyMMSKAGPCMSSIDR-UHFFFAOYSA-N
MW342.20 g/mol
LogP2.84
Rot. Bonds6

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

4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-methylpyrimidine (PubChem CID 148512181) has the molecular formula C18H23BN2O4 and a molecular weight of 342.20 g/mol. Its IUPAC name is 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-methylpyrimidine.

Molecular Properties

Compound Name4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-methylpyrimidine
PubChem CID148512181
Molecular FormulaC18H23BN2O4
Molecular Weight342.20 g/mol
Exact Mass342.18
IUPAC Name4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-methylpyrimidine
SMILESCCCOc1cc(-c2nc(C)cc(C3COB(O)C3)n2)ccc1OC
InChIInChI=1S/C18H23BN2O4/c1-4-7-24-17-9-13(5-6-16(17)23-3)18-20-12(2)8-15(21-18)14-10-19(22)25-11-14/h5-6,8-9,14,22H,4,7,10-11H2,1-3H3
InChIKeyMMSKAGPCMSSIDR-UHFFFAOYSA-N
XLogP2.84
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-methylpyrimidine?
The IUPAC name of 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-methylpyrimidine (CID 148512181) is 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-methylpyrimidine.
What is the SMILES notation for 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-methylpyrimidine?
The canonical SMILES for 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-methylpyrimidine is CCCOc1cc(-c2nc(C)cc(C3COB(O)C3)n2)ccc1OC.
What is the InChIKey of 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-methylpyrimidine?
The InChIKey is MMSKAGPCMSSIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O4/c1-4-7-24-17-9-13(5-6-16(17)23-3)18-20-12(2)8-15(21-18)14-10-19(22)25-11-14/h5-6,8-9,14,22H,4,7,10-11H2,1-3H3.
What are the key properties of 4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-methylpyrimidine?
4-(2-hydroxyoxaborolan-4-yl)-2-(4-methoxy-3-propoxyphenyl)-6-methylpyrimidine has a molecular weight of 342.20 g/mol, XLogP of 2.84, 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-methylpyrimidine is sourced from PubChem (CID 148512181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).