acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

C20H26N4O6 — CID 154904816

IUPACacetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCC(=O)O.COc1ccc(C(=O)N2Cc3nc(C)[nH]c(=O)c3C2)cc1OCCCN
InChIInChI=1S/C18H22N4O4.C2H4O2/c1-11-20-14-10-22(9-13(14)17(23)21-11)18(24)12-4-5-15(25-2)16(8-12)26-7-3-6-19;1-2(3)4/h4-5,8H,3,6-7,9-10,19H2,1-2H3,(H,20,21,23);1H3,(H,3,4)
InChIKeyFPZVNGDTFVMULK-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.06
Rot. Bonds6

About acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 154904816) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Nameacetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID154904816
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Nameacetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCC(=O)O.COc1ccc(C(=O)N2Cc3nc(C)[nH]c(=O)c3C2)cc1OCCCN
InChIInChI=1S/C18H22N4O4.C2H4O2/c1-11-20-14-10-22(9-13(14)17(23)21-11)18(24)12-4-5-15(25-2)16(8-12)26-7-3-6-19;1-2(3)4/h4-5,8H,3,6-7,9-10,19H2,1-2H3,(H,20,21,23);1H3,(H,3,4)
InChIKeyFPZVNGDTFVMULK-UHFFFAOYSA-N
XLogP1.06
TPSA147.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136998504
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
2,3-dimethyl-5-(2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carbonyl)benzenesulfonamide
CID 136998498
acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone
CID 154904873
7-(3,4-dimethoxybenzoyl)-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707059
8-[3-(2-aminoethoxy)-4-methoxybenzoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 119063300
6-(4-ethylbenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593730
[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride
CID 154884508
[3-(3-aminopropoxy)-4-methylphenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 118768901
[4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119278584
2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (CID 154904816) is acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is CC(=O)O.COc1ccc(C(=O)N2Cc3nc(C)[nH]c(=O)c3C2)cc1OCCCN.
What is the InChIKey of acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is FPZVNGDTFVMULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4.C2H4O2/c1-11-20-14-10-22(9-13(14)17(23)21-11)18(24)12-4-5-15(25-2)16(8-12)26-7-3-6-19;1-2(3)4/h4-5,8H,3,6-7,9-10,19H2,1-2H3,(H,20,21,23);1H3,(H,3,4).
What are the key properties of acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 418.45 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-[3-(3-aminopropoxy)-4-methoxybenzoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 154904816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).