6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C18H21N3O4 — CID 42790599

IUPAC6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2cccc(OC)c2)C2=C1CN(OCC)C2=O
InChIInChI=1S/C18H21N3O4/c1-4-9-20-14-11-21(25-5-2)17(22)15(14)16(19-18(20)23)12-7-6-8-13(10-12)24-3/h4,6-8,10,16H,1,5,9,11H2,2-3H3,(H,19,23)
InChIKeyCUXLFHMQESZZIV-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.00
Rot. Bonds6

About 6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42790599) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42790599
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2cccc(OC)c2)C2=C1CN(OCC)C2=O
InChIInChI=1S/C18H21N3O4/c1-4-9-20-14-11-21(25-5-2)17(22)15(14)16(19-18(20)23)12-7-6-8-13(10-12)24-3/h4,6-8,10,16H,1,5,9,11H2,2-3H3,(H,19,23)
InChIKeyCUXLFHMQESZZIV-UHFFFAOYSA-N
XLogP2.00
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-4-(4-propan-2-ylphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789284
(4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7201650
6-(3-methoxypropyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3577229
(4R)-4-(3,5-dimethoxyphenyl)-6-(2-phenylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115652
4-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3911190
(4S)-4-(3,5-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115659
(4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93116654
6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4287364
(4R)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115621
(4S)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7331163
(4R)-6-[(2R)-butan-2-yl]-4-(2,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7331165
6-[3-(2-methylpiperidin-1-yl)propyl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4995321

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42790599) is 6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2cccc(OC)c2)C2=C1CN(OCC)C2=O.
What is the InChIKey of 6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is CUXLFHMQESZZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-4-9-20-14-11-21(25-5-2)17(22)15(14)16(19-18(20)23)12-7-6-8-13(10-12)24-3/h4,6-8,10,16H,1,5,9,11H2,2-3H3,(H,19,23).
What are the key properties of 6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 343.38 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-(3-methoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42790599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).