4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C16H17N3O5 — CID 5304812

IUPAC4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOCCN1CC2=C(C1=O)C(c1ccc3c(c1)OCO3)NC(=O)N2
InChIInChI=1S/C16H17N3O5/c1-22-5-4-19-7-10-13(15(19)20)14(18-16(21)17-10)9-2-3-11-12(6-9)24-8-23-11/h2-3,6,14H,4-5,7-8H2,1H3,(H2,17,18,21)
InChIKeyQAYLQYMKXROBOP-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.51
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 5304812) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID5304812
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOCCN1CC2=C(C1=O)C(c1ccc3c(c1)OCO3)NC(=O)N2
InChIInChI=1S/C16H17N3O5/c1-22-5-4-19-7-10-13(15(19)20)14(18-16(21)17-10)9-2-3-11-12(6-9)24-8-23-11/h2-3,6,14H,4-5,7-8H2,1H3,(H2,17,18,21)
InChIKeyQAYLQYMKXROBOP-UHFFFAOYSA-N
XLogP0.51
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16676079
(4S)-4-(1,3-benzodioxol-5-yl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548320
(4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099483
(4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51492585
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 11631043
(4R)-6-(2-hydroxyethyl)-4-(3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51492588
4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955729
(4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014581
4-(4-ethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955747
4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 18580737
(4R)-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547889
(4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014590

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 5304812) is 4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is COCCN1CC2=C(C1=O)C(c1ccc3c(c1)OCO3)NC(=O)N2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is QAYLQYMKXROBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-22-5-4-19-7-10-13(15(19)20)14(18-16(21)17-10)9-2-3-11-12(6-9)24-8-23-11/h2-3,6,14H,4-5,7-8H2,1H3,(H2,17,18,21).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 331.33 g/mol, XLogP of 0.51, 4 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-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 5304812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).