1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione

C10H14N2O4 — CID 5276912

IUPAC1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC=C(CO)CO)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O4/c1-7-4-12(10(16)11-9(7)15)3-2-8(5-13)6-14/h2,4,13-14H,3,5-6H2,1H3,(H,11,15,16)
InChIKeyPMDGWAFBMSTWCR-UHFFFAOYSA-N
MW226.23 g/mol
LogP-1.24
Rot. Bonds4

About 1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione

1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione (PubChem CID 5276912) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione
PubChem CID5276912
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC=C(CO)CO)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O4/c1-7-4-12(10(16)11-9(7)15)3-2-8(5-13)6-14/h2,4,13-14H,3,5-6H2,1H3,(H,11,15,16)
InChIKeyPMDGWAFBMSTWCR-UHFFFAOYSA-N
XLogP-1.24
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione (CID 5276912) is 1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CC=C(CO)CO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is PMDGWAFBMSTWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-7-4-12(10(16)11-9(7)15)3-2-8(5-13)6-14/h2,4,13-14H,3,5-6H2,1H3,(H,11,15,16).
What are the key properties of 1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione?
1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 226.23 g/mol, XLogP of -1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 5276912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).