2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid

C8H7BrN2O3 — CID 66310600

IUPAC2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(Cn1cncc(Br)c1=O)C(=O)O
InChIInChI=1S/C8H7BrN2O3/c1-5(8(13)14)3-11-4-10-2-6(9)7(11)12/h2,4H,1,3H2,(H,13,14)
InChIKeySREXNVVQGVPPPH-UHFFFAOYSA-N
MW259.06 g/mol
LogP0.65
Rot. Bonds3

About 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid

2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid (PubChem CID 66310600) has the molecular formula C8H7BrN2O3 and a molecular weight of 259.06 g/mol. Its IUPAC name is 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
PubChem CID66310600
Molecular FormulaC8H7BrN2O3
Molecular Weight259.06 g/mol
Exact Mass257.96
IUPAC Name2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(Cn1cncc(Br)c1=O)C(=O)O
InChIInChI=1S/C8H7BrN2O3/c1-5(8(13)14)3-11-4-10-2-6(9)7(11)12/h2,4H,1,3H2,(H,13,14)
InChIKeySREXNVVQGVPPPH-UHFFFAOYSA-N
XLogP0.65
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4H-pyrimidine-3,5-dicarboxylic acid
CID 19769655
3-(5-Bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoic acid
CID 79629382
2-[(6-Oxo-1,6-dihydropyrimidin-1-yl)methyl]prop-2-enoic acid
CID 64115453
3-(5-Bromo-6-oxopyrimidin-1-yl)propanoic acid
CID 66309541
2-[(5-Bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
CID 66309854
2-[(5-Bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
CID 66310011
2-[(5-Iodo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
CID 66310758
4-(5-Bromo-6-oxopyrimidin-1-yl)-3-methylbut-2-enoic acid
CID 77120224
4-(5-Bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid
CID 77120245

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid (CID 66310600) is 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid is C=C(Cn1cncc(Br)c1=O)C(=O)O.
What is the InChIKey of 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid?
The InChIKey is SREXNVVQGVPPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O3/c1-5(8(13)14)3-11-4-10-2-6(9)7(11)12/h2,4H,1,3H2,(H,13,14).
What are the key properties of 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid?
2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid has a molecular weight of 259.06 g/mol, XLogP of 0.65, 3 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)methyl]prop-2-enoic acid is sourced from PubChem (CID 66310600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).