2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid

C13H11BrN2O3 — CID 115461232

IUPAC2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1Cn1cncc(Br)c1=O
InChIInChI=1S/C13H11BrN2O3/c14-11-6-15-8-16(13(11)19)7-10-4-2-1-3-9(10)5-12(17)18/h1-4,6,8H,5,7H2,(H,17,18)
InChIKeyQCPORGNHBSCTNJ-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.68
Rot. Bonds4

About 2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid

2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid (PubChem CID 115461232) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid
PubChem CID115461232
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1Cn1cncc(Br)c1=O
InChIInChI=1S/C13H11BrN2O3/c14-11-6-15-8-16(13(11)19)7-10-4-2-1-3-9(10)5-12(17)18/h1-4,6,8H,5,7H2,(H,17,18)
InChIKeyQCPORGNHBSCTNJ-UHFFFAOYSA-N
XLogP1.68
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(5-iodo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid
CID 113314447
5-bromo-3-[(2-fluorophenyl)methyl]pyrimidin-4-one
CID 66310417
2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide
CID 66310221
3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one
CID 107347719
5-bromo-3-[(3-chloro-4-pyridinyl)methyl]pyrimidin-4-one
CID 66310203
5-bromo-3-[(5-chloro-2-fluorophenyl)methyl]pyrimidin-4-one
CID 102974911
5-bromo-3-[(5-bromo-2-fluorophenyl)methyl]pyrimidin-4-one
CID 66309355
4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide
CID 66308705
5-bromo-3-(2-phenoxyethyl)pyrimidin-4-one
CID 66310199
methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate
CID 42883415
5-bromo-3-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-one
CID 82875940
2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
CID 113257370

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid (CID 115461232) is 2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1Cn1cncc(Br)c1=O.
What is the InChIKey of 2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is QCPORGNHBSCTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-11-6-15-8-16(13(11)19)7-10-4-2-1-3-9(10)5-12(17)18/h1-4,6,8H,5,7H2,(H,17,18).
What are the key properties of 2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid?
2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid has a molecular weight of 323.15 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 115461232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).