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

C8H8N2O4 — CID 170483248

IUPAC4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C8H8N2O4/c11-6(12)3-1-2-5-7(13)9-4-10-8(5)14/h1-2,4H,3H2,(H,11,12)(H2,9,10,13,14)
InChIKeyAROWHPBDRGKAFK-UHFFFAOYSA-N
MW196.16 g/mol
LogP-0.04
Rot. Bonds3

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

4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid (PubChem CID 170483248) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid
PubChem CID170483248
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C8H8N2O4/c11-6(12)3-1-2-5-7(13)9-4-10-8(5)14/h1-2,4H,3H2,(H,11,12)(H2,9,10,13,14)
InChIKeyAROWHPBDRGKAFK-UHFFFAOYSA-N
XLogP-0.04
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid
CID 170484155
3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
CID 169460308
5-(3-aminoprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one
CID 169463272
4-hydroxy-5-[3-(methylamino)prop-1-enyl]-1H-pyrimidin-6-one
CID 169473275
5-(4-hydroxybut-1-enyl)-1H-pyrimidin-6-one
CID 170476017
4-hydroxy-5-(4-hydroxybut-1-enyl)-1H-pyrimidin-6-one
CID 170476227
4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enal
CID 170481532
4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid
CID 170483047
5-(4-azidobut-1-enyl)-4-hydroxy-1H-pyrimidin-6-one
CID 170484940
5-(4-aminobut-1-enyl)-4-hydroxy-1H-pyrimidin-6-one
CID 170486632
4-hydroxy-5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one
CID 170495434
methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate
CID 170500342

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid?
The IUPAC name of 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid (CID 170483248) is 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid.
What is the SMILES notation for 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid?
The canonical SMILES for 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid is O=C(O)CC=Cc1c(O)nc[nH]c1=O.
What is the InChIKey of 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid?
The InChIKey is AROWHPBDRGKAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c11-6(12)3-1-2-5-7(13)9-4-10-8(5)14/h1-2,4H,3H2,(H,11,12)(H2,9,10,13,14).
What are the key properties of 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid?
4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid has a molecular weight of 196.16 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid is sourced from PubChem (CID 170483248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).