2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid

C6H5BrN2O3 — CID 66311034

IUPAC2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid
SMILESO=C(O)Cn1cncc(Br)c1=O
InChIInChI=1S/C6H5BrN2O3/c7-4-1-8-3-9(6(4)12)2-5(10)11/h1,3H,2H2,(H,10,11)
InChIKeyUTFOOONDZXVUPO-UHFFFAOYSA-N
MW233.02 g/mol
LogP0.09
Rot. Bonds2

About 2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid

2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid (PubChem CID 66311034) has the molecular formula C6H5BrN2O3 and a molecular weight of 233.02 g/mol. Its IUPAC name is 2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid
PubChem CID66311034
Molecular FormulaC6H5BrN2O3
Molecular Weight233.02 g/mol
Exact Mass231.95
IUPAC Name2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid
SMILESO=C(O)Cn1cncc(Br)c1=O
InChIInChI=1S/C6H5BrN2O3/c7-4-1-8-3-9(6(4)12)2-5(10)11/h1,3H,2H2,(H,10,11)
InChIKeyUTFOOONDZXVUPO-UHFFFAOYSA-N
XLogP0.09
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-Oxo-1,6-dihydropyrimidin-1-yl)acetic acid
CID 22341699
2-(5-Bromo-6-oxopyrimidin-1-yl)-2-fluoroacetic acid
CID 81297915
2-(5-Bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid
CID 81298162
2-(5-Bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid
CID 21099563
carbanide;2-(6-oxo-5H-pyrimidin-5-id-1-yl)acetic acid;vanadium;yttrium
CID 59830243
Ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
CID 66309540
2-(5-Bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid
CID 66309000
2-(5-Bromo-4-methyl-6-oxopyrimidin-1-yl)acetic acid
CID 66309381
3-(5-Bromo-6-oxopyrimidin-1-yl)propanoic acid
CID 66309541
2-(5-Iodo-6-oxopyrimidin-1-yl)acetic acid
CID 66309900
2-(5-Bromo-6-oxopyrimidin-1-yl)propanoic acid
CID 66309959
5-Bromo-3-(2-hydroxyethyl)pyrimidin-4-one
CID 66309975

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid?
The IUPAC name of 2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid (CID 66311034) is 2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid is O=C(O)Cn1cncc(Br)c1=O.
What is the InChIKey of 2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid?
The InChIKey is UTFOOONDZXVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O3/c7-4-1-8-3-9(6(4)12)2-5(10)11/h1,3H,2H2,(H,10,11).
What are the key properties of 2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid?
2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid has a molecular weight of 233.02 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-oxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 66311034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).