6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

C18H19N3O4 — CID 77093069

IUPAC6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)CCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H19N3O4/c1-11-19-14-9-21(8-13(14)18(23)20(11)2)17(22)6-4-12-3-5-15-16(7-12)25-10-24-15/h3,5,7H,4,6,8-10H2,1-2H3
InChIKeyJQJUFGSUZWGXBQ-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.29
Rot. Bonds3

About 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 77093069) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID77093069
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)CCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H19N3O4/c1-11-19-14-9-21(8-13(14)18(23)20(11)2)17(22)6-4-12-3-5-15-16(7-12)25-10-24-15/h3,5,7H,4,6,8-10H2,1-2H3
InChIKeyJQJUFGSUZWGXBQ-UHFFFAOYSA-N
XLogP1.29
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Leucosolenamine A
CID 16104874
3-(1,3-Benzodioxol-5-yl)pyrido[1,2-a]pyrimidin-4-one
CID 134135279
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-ethylpropanamide
CID 136196901
2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136253654
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-3-one
CID 764788
1-[2-(3,4-Dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one
CID 1049893
5-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-2-methylpyrimidin-4(3H)-one
CID 72913378
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one
CID 164631299
5-Amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione
CID 102471029
5-(1,3-Benzodioxol-5-ylmethyl)-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
CID 10893687
5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 139759363
5-(1,3-Benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139759378

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (CID 77093069) is 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C)CN(C(=O)CCc1ccc3c(c1)OCO3)C2.
What is the InChIKey of 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is JQJUFGSUZWGXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11-19-14-9-21(8-13(14)18(23)20(11)2)17(22)6-4-12-3-5-15-16(7-12)25-10-24-15/h3,5,7H,4,6,8-10H2,1-2H3.
What are the key properties of 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 341.37 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 77093069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).