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

C13H13N3O5 — CID 3103281

IUPAC4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)NC(=O)N1
InChIInChI=1S/C13H13N3O5/c1-2-8-12(16(18)19)11(15-13(17)14-8)7-3-4-9-10(5-7)21-6-20-9/h3-5,11H,2,6H2,1H3,(H2,14,15,17)
InChIKeyZHPLGDGVANEAJZ-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.67
Rot. Bonds3

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

4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 3103281) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID3103281
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)NC(=O)N1
InChIInChI=1S/C13H13N3O5/c1-2-8-12(16(18)19)11(15-13(17)14-8)7-3-4-9-10(5-7)21-6-20-9/h3-5,11H,2,6H2,1H3,(H2,14,15,17)
InChIKeyZHPLGDGVANEAJZ-UHFFFAOYSA-N
XLogP1.67
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-2(1H)-pyrimidinone
CID 623703
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea
CID 2943796
4-Benzo[1,3]dioxol-5-yl-1,3,6-trimethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one
CID 3097333
4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydropyrimidin-2(1H)-one
CID 3101697
N-(1,3-benzodioxol-5-ylmethyl)-N'-[1,1-bis(trifluoromethyl)propyl]urea
CID 1243155
6-(1,3-Benzodioxol-5-yl)-5-nitropiperidin-2-one
CID 2891914
N-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-cyclohexylurea
CID 6466690
4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester
CID 660084
methyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2748303
1-[1-(1,3-Benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-(propan-2-yl)imidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea
CID 3731329
1-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-3-(4-methoxy-benzyl)-urea
CID 44397120
1-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-3-(3-methoxy-benzyl)-urea
CID 44397278

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one (CID 3103281) is 4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one is CCC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)NC(=O)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is ZHPLGDGVANEAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-2-8-12(16(18)19)11(15-13(17)14-8)7-3-4-9-10(5-7)21-6-20-9/h3-5,11H,2,6H2,1H3,(H2,14,15,17).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one?
4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 291.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6-ethyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 3103281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).