[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid

C11H10BrN2O4P — CID 66876078

IUPAC[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1cccc(Oc2ncc(Br)cn2)c1
InChIInChI=1S/C11H10BrN2O4P/c12-9-5-13-11(14-6-9)18-10-3-1-2-8(4-10)7-19(15,16)17/h1-6H,7H2,(H2,15,16,17)
InChIKeyYRJRTCOKGCEQLQ-UHFFFAOYSA-N
MW345.09 g/mol
LogP2.71
Rot. Bonds4

About [3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid

[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid (PubChem CID 66876078) has the molecular formula C11H10BrN2O4P and a molecular weight of 345.09 g/mol. Its IUPAC name is [3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid.

Molecular Properties

Compound Name[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid
PubChem CID66876078
Molecular FormulaC11H10BrN2O4P
Molecular Weight345.09 g/mol
Exact Mass343.96
IUPAC Name[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1cccc(Oc2ncc(Br)cn2)c1
InChIInChI=1S/C11H10BrN2O4P/c12-9-5-13-11(14-6-9)18-10-3-1-2-8(4-10)7-19(15,16)17/h1-6H,7H2,(H2,15,16,17)
InChIKeyYRJRTCOKGCEQLQ-UHFFFAOYSA-N
XLogP2.71
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-fluoropyrimidin-2-yl)oxyphenyl]acetic acid
CID 104606526
3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline
CID 122135370
(3-aminophenyl)methylphosphonic acid
CID 15930816
(3-fluorophenyl)methylphosphonic acid
CID 14926087
N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 154805235
5-iodo-2-[3-(methoxymethyl)phenoxy]pyrimidine
CID 104843800
N-methyl-1-[3-(5-methylpyrimidin-2-yl)oxyphenyl]methanamine
CID 106486575
5-bromo-3-(3-ethylphenoxy)pyridine-2-carboxylic acid
CID 114203037
5-(bromomethyl)-2-(3-methoxyphenoxy)pyrimidine
CID 107086798
5-bromo-2-(4-ethoxyphenoxy)pyrimidine
CID 63867392
[3-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]oxyphenyl]methanol
CID 83184825
N-[(4-bromophenyl)methyl]-3-(2-phenoxypyrimidin-5-yl)benzamide
CID 53116997

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid?
The IUPAC name of [3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid (CID 66876078) is [3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid.
What is the SMILES notation for [3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid?
The canonical SMILES for [3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid is O=P(O)(O)Cc1cccc(Oc2ncc(Br)cn2)c1.
What is the InChIKey of [3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid?
The InChIKey is YRJRTCOKGCEQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN2O4P/c12-9-5-13-11(14-6-9)18-10-3-1-2-8(4-10)7-19(15,16)17/h1-6H,7H2,(H2,15,16,17).
What are the key properties of [3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid?
[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid has a molecular weight of 345.09 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid is sourced from PubChem (CID 66876078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).