3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid

C7H7BrN2O3 — CID 66309541

IUPAC3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid
SMILESO=C(O)CCn1cncc(Br)c1=O
InChIInChI=1S/C7H7BrN2O3/c8-5-3-9-4-10(7(5)13)2-1-6(11)12/h3-4H,1-2H2,(H,11,12)
InChIKeyMZBVIFMHNAGFOM-UHFFFAOYSA-N
MW247.05 g/mol
LogP0.48
Rot. Bonds3

About 3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid

3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 66309541) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is 3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid
PubChem CID66309541
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Name3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid
SMILESO=C(O)CCn1cncc(Br)c1=O
InChIInChI=1S/C7H7BrN2O3/c8-5-3-9-4-10(7(5)13)2-1-6(11)12/h3-4H,1-2H2,(H,11,12)
InChIKeyMZBVIFMHNAGFOM-UHFFFAOYSA-N
XLogP0.48
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-Oxo-1,6-dihydropyrimidin-1-yl)propanoic acid
CID 63769174
3-(5-Bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid
CID 79629382
Ethyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate
CID 66307857
5-Bromo-3-(3-hydroxypropyl)pyrimidin-4-one
CID 66308925
4-(5-Bromo-6-oxopyrimidin-1-yl)butanoic acid
CID 66309114
3-(5-Bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid
CID 66309430
3-(5-Bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
CID 66309595
2-(5-Bromo-6-oxopyrimidin-1-yl)propanoic acid
CID 66309959
Methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate
CID 66309960
3-(5-Iodo-6-oxopyrimidin-1-yl)propanoic acid
CID 66310323
2-[(5-Bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
CID 66310600
2-(5-Bromo-6-oxopyrimidin-1-yl)acetic acid
CID 66311034

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid (CID 66309541) is 3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid is O=C(O)CCn1cncc(Br)c1=O.
What is the InChIKey of 3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is MZBVIFMHNAGFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c8-5-3-9-4-10(7(5)13)2-1-6(11)12/h3-4H,1-2H2,(H,11,12).
What are the key properties of 3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid?
3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 247.05 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 66309541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).