3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid

C7H6N2O4 — CID 169460308

IUPAC3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C7H6N2O4/c10-5(11)2-1-4-6(12)8-3-9-7(4)13/h1-3H,(H,10,11)(H2,8,9,12,13)
InChIKeyISSKVDDKMZOMBX-UHFFFAOYSA-N
MW182.14 g/mol
LogP-0.43
Rot. Bonds2

About 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid

3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid (PubChem CID 169460308) has the molecular formula C7H6N2O4 and a molecular weight of 182.14 g/mol. Its IUPAC name is 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
PubChem CID169460308
Molecular FormulaC7H6N2O4
Molecular Weight182.14 g/mol
Exact Mass182.03
IUPAC Name3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C7H6N2O4/c10-5(11)2-1-4-6(12)8-3-9-7(4)13/h1-3H,(H,10,11)(H2,8,9,12,13)
InChIKeyISSKVDDKMZOMBX-UHFFFAOYSA-N
XLogP-0.43
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(6-oxo-1,6-dihydropyrimidin-5-yl)prop-2-enoic acid
CID 14148579
7h-Pyrano[2,3-d]pyrimidine-4,7-dione
CID 129796304
(Z)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
CID 133619941
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid
CID 169460823
3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
CID 131845485
(2E)-3-(6-Methyl-4-oxo-1,4-dihydropyrimidin-5-yl)prop-2-enoic acid
CID 136797922
methyl 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169478762
ethyl 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480121
3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 169481516
4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid
CID 170483248

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid (CID 169460308) is 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid is O=C(O)C=Cc1c(O)nc[nH]c1=O.
What is the InChIKey of 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
The InChIKey is ISSKVDDKMZOMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4/c10-5(11)2-1-4-6(12)8-3-9-7(4)13/h1-3H,(H,10,11)(H2,8,9,12,13).
What are the key properties of 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid has a molecular weight of 182.14 g/mol, XLogP of -0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 169460308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).