5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

C14H14N2O4 — CID 623703

IUPAC5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N2O4/c1-7-12(8(2)17)13(16-14(18)15-7)9-3-4-10-11(5-9)20-6-19-10/h3-5,13H,6H2,1-2H3,(H2,15,16,18)
InChIKeyXROHLXAEBBVVTR-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.63
Rot. Bonds2

About 5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 623703) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID623703
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N2O4/c1-7-12(8(2)17)13(16-14(18)15-7)9-3-4-10-11(5-9)20-6-19-10/h3-5,13H,6H2,1-2H3,(H2,15,16,18)
InChIKeyXROHLXAEBBVVTR-UHFFFAOYSA-N
XLogP1.63
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
5-Acetyl-4-(4-methoxy-phenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 2818276
Ethyl 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3244421
Ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3122681
N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide
CID 673798
N-(1,3-benzodioxol-5-ylmethyl)cyclohexanecarboxamide
CID 683219
3-(1,3-Benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 2940243
4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one
CID 3103281
Methyl 3-(1,3-benzodioxol-5-yl)-3-[(cyclopropylcarbonyl)amino]propanoate
CID 3563299
5-Acetyl-6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine
CID 3732683
4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid 1,3-benzodioxol-5-ylmethyl ester
CID 645210
Ethyl 1,2,3,4-tetrahydro-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-5-pyrimidinecarboxylate
CID 2863237

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 623703) is 5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is CC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2.
What is the InChIKey of 5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is XROHLXAEBBVVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-7-12(8(2)17)13(16-14(18)15-7)9-3-4-10-11(5-9)20-6-19-10/h3-5,13H,6H2,1-2H3,(H2,15,16,18).
What are the key properties of 5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 274.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 623703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).