6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione

C17H17N3O4 — CID 155958325

IUPAC6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESO=C(c1ccc(C2CCOC2)cc1)N1Cc2[nH]c(=O)[nH]c(=O)c2C1
InChIInChI=1S/C17H17N3O4/c21-15-13-7-20(8-14(13)18-17(23)19-15)16(22)11-3-1-10(2-4-11)12-5-6-24-9-12/h1-4,12H,5-9H2,(H2,18,19,21,23)
InChIKeyXVKQQVKFVIRGRQ-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.72
Rot. Bonds2

About 6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione

6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 155958325) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID155958325
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESO=C(c1ccc(C2CCOC2)cc1)N1Cc2[nH]c(=O)[nH]c(=O)c2C1
InChIInChI=1S/C17H17N3O4/c21-15-13-7-20(8-14(13)18-17(23)19-15)16(22)11-3-1-10(2-4-11)12-5-6-24-9-12/h1-4,12H,5-9H2,(H2,18,19,21,23)
InChIKeyXVKQQVKFVIRGRQ-UHFFFAOYSA-N
XLogP0.72
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-[4-(oxolan-3-yl)phenyl]methanone
CID 170505748
7-[1-(oxolan-3-yl)azetidine-3-carbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 155958909
7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 155958907
[4-(oxolan-3-yl)phenyl]-spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine]-1'-ylmethanone
CID 176503159
8-methyl-7-(4-methyl-1,3-dihydroisoindole-2-carbonyl)-1-(oxolan-3-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575436
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-[4-(oxan-4-yl)phenyl]methanone
CID 154785572
1-[4-(oxolan-3-yl)phenyl]cyclopentane-1-carboxylic acid
CID 117405018
morpholin-4-yl-[4-(1-sulfanylpiperidin-4-yl)phenyl]methanone
CID 143305046
(3R)-3-(4-bromophenyl)oxolane
CID 95731213
1-azaspiro[4.5]decan-1-yl-[4-(oxan-3-yl)phenyl]methanone
CID 138038642
(3R)-3-phenyloxolane
CID 92859476

Frequently Asked Questions

What is the IUPAC name of 6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 155958325) is 6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione is O=C(c1ccc(C2CCOC2)cc1)N1Cc2[nH]c(=O)[nH]c(=O)c2C1.
What is the InChIKey of 6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is XVKQQVKFVIRGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-15-13-7-20(8-14(13)18-17(23)19-15)16(22)11-3-1-10(2-4-11)12-5-6-24-9-12/h1-4,12H,5-9H2,(H2,18,19,21,23).
What are the key properties of 6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 327.34 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(oxolan-3-yl)benzoyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155958325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).