4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine

C17H21BN2O4 — CID 156778822

IUPAC4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine
SMILESCCCOc1cc(-c2nccc([C@H]3COB(O)C3)n2)ccc1OC
InChIInChI=1S/C17H21BN2O4/c1-3-8-23-16-9-12(4-5-15(16)22-2)17-19-7-6-14(20-17)13-10-18(21)24-11-13/h4-7,9,13,21H,3,8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyATAZUFNSGJUREM-CYBMUJFWSA-N
MW328.18 g/mol
LogP2.54
Rot. Bonds6

About 4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine

4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine (PubChem CID 156778822) has the molecular formula C17H21BN2O4 and a molecular weight of 328.18 g/mol. Its IUPAC name is 4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine
PubChem CID156778822
Molecular FormulaC17H21BN2O4
Molecular Weight328.18 g/mol
Exact Mass328.16
IUPAC Name4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine
SMILESCCCOc1cc(-c2nccc([C@H]3COB(O)C3)n2)ccc1OC
InChIInChI=1S/C17H21BN2O4/c1-3-8-23-16-9-12(4-5-15(16)22-2)17-19-7-6-14(20-17)13-10-18(21)24-11-13/h4-7,9,13,21H,3,8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyATAZUFNSGJUREM-CYBMUJFWSA-N
XLogP2.54
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 52.54
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-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine?
The IUPAC name of 4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine (CID 156778822) is 4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine.
What is the SMILES notation for 4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine?
The canonical SMILES for 4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine is CCCOc1cc(-c2nccc([C@H]3COB(O)C3)n2)ccc1OC.
What is the InChIKey of 4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine?
The InChIKey is ATAZUFNSGJUREM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21BN2O4/c1-3-8-23-16-9-12(4-5-15(16)22-2)17-19-7-6-14(20-17)13-10-18(21)24-11-13/h4-7,9,13,21H,3,8,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine?
4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine has a molecular weight of 328.18 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine is sourced from PubChem (CID 156778822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).