[2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid

C11H10BClN2O2 — CID 159750594

IUPAC[2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(Cc2cccc(Cl)c2)nc1
InChIInChI=1S/C11H10BClN2O2/c13-10-3-1-2-8(4-10)5-11-14-6-9(7-15-11)12(16)17/h1-4,6-7,16-17H,5H2
InChIKeyNDPHNRYUVAYCJK-UHFFFAOYSA-N
MW248.48 g/mol
LogP0.40
Rot. Bonds3

About [2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid

[2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid (PubChem CID 159750594) has the molecular formula C11H10BClN2O2 and a molecular weight of 248.48 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid
PubChem CID159750594
Molecular FormulaC11H10BClN2O2
Molecular Weight248.48 g/mol
Exact Mass248.05
IUPAC Name[2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(Cc2cccc(Cl)c2)nc1
InChIInChI=1S/C11H10BClN2O2/c13-10-3-1-2-8(4-10)5-11-14-6-9(7-15-11)12(16)17/h1-4,6-7,16-17H,5H2
InChIKeyNDPHNRYUVAYCJK-UHFFFAOYSA-N
XLogP0.40
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.48
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen
CID 159390577
[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 63757779
4,6-dichloro-2-[(3-chlorophenyl)methyl]-5-ethylpyrimidine
CID 63611300
5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-amine
CID 66629043
[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methanamine
CID 61280552
2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 62007871
4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine
CID 54670841
[5-[(3-chlorophenyl)methyl]-1,2-oxazol-4-yl]methanol
CID 115093698
4-[(3-chlorophenyl)methyl]pyridin-2-amine;ethane
CID 155700046
2-chloro-5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazole
CID 63386452
3-[(3-chlorophenyl)methyl]imidazo[1,5-a]pyridine
CID 117139524
1-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one
CID 115091371

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid (CID 159750594) is [2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid is OB(O)c1cnc(Cc2cccc(Cl)c2)nc1.
What is the InChIKey of [2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid?
The InChIKey is NDPHNRYUVAYCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BClN2O2/c13-10-3-1-2-8(4-10)5-11-14-6-9(7-15-11)12(16)17/h1-4,6-7,16-17H,5H2.
What are the key properties of [2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid?
[2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid has a molecular weight of 248.48 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methyl]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 159750594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).