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

C14H14N2O4 — CID 6936160

IUPAC(4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc2c1OCO2
InChIInChI=1S/C14H14N2O4/c1-7-11(8(2)17)12(16-14(18)15-7)9-4-3-5-10-13(9)20-6-19-10/h3-5,12H,6H2,1-2H3,(H2,15,16,18)/t12-/m1/s1
InChIKeyLUNIXCJSDIYHSS-GFCCVEGCSA-N
MW274.28 g/mol
LogP1.63
Rot. Bonds2

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

(4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 6936160) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID6936160
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc2c1OCO2
InChIInChI=1S/C14H14N2O4/c1-7-11(8(2)17)12(16-14(18)15-7)9-4-3-5-10-13(9)20-6-19-10/h3-5,12H,6H2,1-2H3,(H2,15,16,18)/t12-/m1/s1
InChIKeyLUNIXCJSDIYHSS-GFCCVEGCSA-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

(4R)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 781417
(4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 781415
(4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 40511701
4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 56797842
ethyl (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099442
benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1101061
4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 53426134
4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)benzenesulfonamide
CID 177382367
N-[2-(1,3-benzodioxol-4-yl)cyclopropyl]-N-methylacetamide
CID 67599407
[(1R,2S)-2-methylcyclopentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6974052
4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2912658
(4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 40522970

Frequently Asked Questions

What is the IUPAC name of (4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 6936160) is (4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is CC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc2c1OCO2.
What is the InChIKey of (4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is LUNIXCJSDIYHSS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-7-11(8(2)17)12(16-14(18)15-7)9-4-3-5-10-13(9)20-6-19-10/h3-5,12H,6H2,1-2H3,(H2,15,16,18)/t12-/m1/s1.
What are the key properties of (4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
(4R)-5-acetyl-4-(1,3-benzodioxol-4-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 (4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 6936160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).