2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one

C14H14N2O4 — CID 18629153

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(Cc2ccc3c(c2)OCO3)[nH]c1=O
InChIInChI=1S/C14H14N2O4/c1-2-9-13(17)15-12(16-14(9)18)6-8-3-4-10-11(5-8)20-7-19-10/h3-5H,2,6-7H2,1H3,(H2,15,16,17,18)
InChIKeyQVVBRIKRJKWEKK-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.36
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one

2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 18629153) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID18629153
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(Cc2ccc3c(c2)OCO3)[nH]c1=O
InChIInChI=1S/C14H14N2O4/c1-2-9-13(17)15-12(16-14(9)18)6-8-3-4-10-11(5-8)20-7-19-10/h3-5H,2,6-7H2,1H3,(H2,15,16,17,18)
InChIKeyQVVBRIKRJKWEKK-UHFFFAOYSA-N
XLogP1.36
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one 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

2-[(3-chlorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 63611264
2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135971656
5-ethyl-4-hydroxy-2-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 55215281
1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115947997
4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 164517125
1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115946521
2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 82802809
5-ethyl-4-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66065958
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135783257
8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine
CID 171714313
4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
CID 139479150
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (CID 18629153) is 2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one is CCc1c(O)nc(Cc2ccc3c(c2)OCO3)[nH]c1=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is QVVBRIKRJKWEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-9-13(17)15-12(16-14(9)18)6-8-3-4-10-11(5-8)20-7-19-10/h3-5H,2,6-7H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 274.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 18629153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).