4,6-Dihydroxy-5-(prop-2-en-1-yl)-5-(1-propoxyethyl)pyrimidin-2(5H)-one

C12H18N2O4 — CID 33132

IUPAC5-prop-2-enyl-5-(1-propoxyethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCOC(C)C1(C(=O)NC(=O)NC1=O)CC=C
InChIInChI=1S/C12H18N2O4/c1-4-6-12(8(3)18-7-5-2)9(15)13-11(17)14-10(12)16/h4,8H,1,5-7H2,2-3H3,(H2,13,14,15,16,17)
InChIKeyFGXQCNBTDFFLPH-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.00
Rot. Bonds6

About 4,6-Dihydroxy-5-(prop-2-en-1-yl)-5-(1-propoxyethyl)pyrimidin-2(5H)-one

4,6-Dihydroxy-5-(prop-2-en-1-yl)-5-(1-propoxyethyl)pyrimidin-2(5H)-one (PubChem CID 33132) has the molecular formula C12H18N2O4 and a molecular weight of 254.28 g/mol. Its IUPAC name is 5-prop-2-enyl-5-(1-propoxyethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name4,6-Dihydroxy-5-(prop-2-en-1-yl)-5-(1-propoxyethyl)pyrimidin-2(5H)-one
PubChem CID33132
Molecular FormulaC12H18N2O4
Molecular Weight254.28 g/mol
Exact Mass254.13
IUPAC Name5-prop-2-enyl-5-(1-propoxyethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCOC(C)C1(C(=O)NC(=O)NC1=O)CC=C
InChIInChI=1S/C12H18N2O4/c1-4-6-12(8(3)18-7-5-2)9(15)13-11(17)14-10(12)16/h4,8H,1,5-7H2,2-3H3,(H2,13,14,15,16,17)
InChIKeyFGXQCNBTDFFLPH-UHFFFAOYSA-N
XLogP1.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity358

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-Dihydroxy-5-(prop-2-en-1-yl)-5-(1-propoxyethyl)pyrimidin-2(5H)-one?
The IUPAC name of 4,6-Dihydroxy-5-(prop-2-en-1-yl)-5-(1-propoxyethyl)pyrimidin-2(5H)-one (CID 33132) is 5-prop-2-enyl-5-(1-propoxyethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 4,6-Dihydroxy-5-(prop-2-en-1-yl)-5-(1-propoxyethyl)pyrimidin-2(5H)-one?
The canonical SMILES for 4,6-Dihydroxy-5-(prop-2-en-1-yl)-5-(1-propoxyethyl)pyrimidin-2(5H)-one is CCCOC(C)C1(C(=O)NC(=O)NC1=O)CC=C.
What is the InChIKey of 4,6-Dihydroxy-5-(prop-2-en-1-yl)-5-(1-propoxyethyl)pyrimidin-2(5H)-one?
The InChIKey is FGXQCNBTDFFLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-6-12(8(3)18-7-5-2)9(15)13-11(17)14-10(12)16/h4,8H,1,5-7H2,2-3H3,(H2,13,14,15,16,17).
What are the key properties of 4,6-Dihydroxy-5-(prop-2-en-1-yl)-5-(1-propoxyethyl)pyrimidin-2(5H)-one?
4,6-Dihydroxy-5-(prop-2-en-1-yl)-5-(1-propoxyethyl)pyrimidin-2(5H)-one has a molecular weight of 254.28 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-Dihydroxy-5-(prop-2-en-1-yl)-5-(1-propoxyethyl)pyrimidin-2(5H)-one is sourced from PubChem (CID 33132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).