1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione

C9H12N2O3 — CID 6474727

IUPAC1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C/C=C\CO)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-7-6-11(4-2-3-5-12)9(14)10-8(7)13/h2-3,6,12H,4-5H2,1H3,(H,10,13,14)/b3-2-
InChIKeyCKZDLDLEPZFJDW-IHWYPQMZSA-N
MW196.21 g/mol
LogP-0.61
Rot. Bonds3

About 1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione

1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione (PubChem CID 6474727) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione
PubChem CID6474727
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C/C=C\CO)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-7-6-11(4-2-3-5-12)9(14)10-8(7)13/h2-3,6,12H,4-5H2,1H3,(H,10,13,14)/b3-2-
InChIKeyCKZDLDLEPZFJDW-IHWYPQMZSA-N
XLogP-0.61
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione (CID 6474727) is 1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione is Cc1cn(C/C=C\CO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is CKZDLDLEPZFJDW-IHWYPQMZSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-7-6-11(4-2-3-5-12)9(14)10-8(7)13/h2-3,6,12H,4-5H2,1H3,(H,10,13,14)/b3-2-.
What are the key properties of 1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione?
1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 196.21 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-hydroxybut-2-enyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 6474727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).