6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

C18H21N3O4 — CID 136998504

IUPAC6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCCOCCOc1cccc(C(=O)N2Cc3nc(C)[nH]c(=O)c3C2)c1
InChIInChI=1S/C18H21N3O4/c1-3-24-7-8-25-14-6-4-5-13(9-14)18(23)21-10-15-16(11-21)19-12(2)20-17(15)22/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,19,20,22)
InChIKeyZPCLRWQOLAHJMX-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.65
Rot. Bonds6

About 6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136998504) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136998504
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCCOCCOc1cccc(C(=O)N2Cc3nc(C)[nH]c(=O)c3C2)c1
InChIInChI=1S/C18H21N3O4/c1-3-24-7-8-25-14-6-4-5-13(9-14)18(23)21-10-15-16(11-21)19-12(2)20-17(15)22/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,19,20,22)
InChIKeyZPCLRWQOLAHJMX-UHFFFAOYSA-N
XLogP1.65
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 154904816
[3-(2-ethoxyethoxy)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 56863583
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 175640735
[3-(2-ethoxyethoxy)phenyl]-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 135107435
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
6-[2-[cyclopentyl(methyl)amino]pyridine-4-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 155953799
2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide
CID 136998498
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495905
6-(4-ethylbenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593730
7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136967939
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (CID 136998504) is 6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is CCOCCOc1cccc(C(=O)N2Cc3nc(C)[nH]c(=O)c3C2)c1.
What is the InChIKey of 6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is ZPCLRWQOLAHJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-24-7-8-25-14-6-4-5-13(9-14)18(23)21-10-15-16(11-21)19-12(2)20-17(15)22/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,19,20,22).
What are the key properties of 6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 343.38 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136998504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).