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

C8H8N2O3 — CID 170481532

IUPAC4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enal
SMILESO=CCC=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C8H8N2O3/c11-4-2-1-3-6-7(12)9-5-10-8(6)13/h1,3-5H,2H2,(H2,9,10,12,13)
InChIKeyOWPBNRINSCOKTH-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.08
Rot. Bonds3

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

4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enal (PubChem CID 170481532) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enal.

Molecular Properties

Compound Name4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enal
PubChem CID170481532
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enal
SMILESO=CCC=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C8H8N2O3/c11-4-2-1-3-6-7(12)9-5-10-8(6)13/h1,3-5H,2H2,(H2,9,10,12,13)
InChIKeyOWPBNRINSCOKTH-UHFFFAOYSA-N
XLogP0.08
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyclohepta-2,4,6-trien-1-yl-4-hydroxy-1H-pyrimidin-6-one
CID 262033
5-[(Z)-but-1-enyl]-4-(methylamino)-1H-pyrimidin-6-one
CID 169646294
4-hydroxy-5-(3-hydroxyprop-1-enyl)-1H-pyrimidin-6-one
CID 169453027
3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enal
CID 169458663
3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enal
CID 169458809
5-(3-azidoprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one
CID 169461444
5-(3-aminoprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one
CID 169463272
N-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]acetamide
CID 169465111
4-hydroxy-5-[3-(methylamino)prop-1-enyl]-1H-pyrimidin-6-one
CID 169473275
5-(3-bromoprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one
CID 169475167
3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 169481516
3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile
CID 169483190

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enal?
The IUPAC name of 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enal (CID 170481532) is 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enal.
What is the SMILES notation for 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enal?
The canonical SMILES for 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enal is O=CCC=Cc1c(O)nc[nH]c1=O.
What is the InChIKey of 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enal?
The InChIKey is OWPBNRINSCOKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c11-4-2-1-3-6-7(12)9-5-10-8(6)13/h1,3-5H,2H2,(H2,9,10,12,13).
What are the key properties of 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enal?
4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enal has a molecular weight of 180.16 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 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-enal is sourced from PubChem (CID 170481532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).