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

C10H12N2O4 — CID 170795800

IUPACethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C10H12N2O4/c1-2-16-8(13)5-3-4-7-9(14)11-6-12-10(7)15/h3-4,6H,2,5H2,1H3,(H2,11,12,14,15)
InChIKeyPKGXUDKZJUPPRZ-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.44
Rot. Bonds4

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

ethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate (PubChem CID 170795800) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate
PubChem CID170795800
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Nameethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C10H12N2O4/c1-2-16-8(13)5-3-4-7-9(14)11-6-12-10(7)15/h3-4,6H,2,5H2,1H3,(H2,11,12,14,15)
InChIKeyPKGXUDKZJUPPRZ-UHFFFAOYSA-N
XLogP0.44
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
CID 170796748
4,5-bis[(Z)-prop-1-enyl]-1H-pyrimidin-6-one;methyl acetate
CID 144368856
4-hydroxy-5-[3-(methylamino)prop-1-enyl]-1H-pyrimidin-6-one
CID 169473275
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
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
4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid
CID 170483248
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
methyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate
CID 170500556

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate?
The IUPAC name of ethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate (CID 170795800) is ethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate.
What is the SMILES notation for ethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate?
The canonical SMILES for ethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate is CCOC(=O)CC=Cc1c(O)nc[nH]c1=O.
What is the InChIKey of ethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate?
The InChIKey is PKGXUDKZJUPPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-2-16-8(13)5-3-4-7-9(14)11-6-12-10(7)15/h3-4,6H,2,5H2,1H3,(H2,11,12,14,15).
What are the key properties of ethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate?
ethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate has a molecular weight of 224.22 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enoate is sourced from PubChem (CID 170795800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).