6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C25H29N3O4 — CID 4648270

IUPAC6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccc(CCN2CC3=C(C2=O)C(c2ccc(C)cc2C)NC(=O)N3C)cc1OC
InChIInChI=1S/C25H29N3O4/c1-15-6-8-18(16(2)12-15)23-22-19(27(3)25(30)26-23)14-28(24(22)29)11-10-17-7-9-20(31-4)21(13-17)32-5/h6-9,12-13,23H,10-11,14H2,1-5H3,(H,26,30)
InChIKeyXSTBSEKJJCLCAN-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.36
Rot. Bonds6

About 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 4648270) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID4648270
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccc(CCN2CC3=C(C2=O)C(c2ccc(C)cc2C)NC(=O)N3C)cc1OC
InChIInChI=1S/C25H29N3O4/c1-15-6-8-18(16(2)12-15)23-22-19(27(3)25(30)26-23)14-28(24(22)29)11-10-17-7-9-20(31-4)21(13-17)32-5/h6-9,12-13,23H,10-11,14H2,1-5H3,(H,26,30)
InChIKeyXSTBSEKJJCLCAN-UHFFFAOYSA-N
XLogP3.36
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4604039
6-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 43995228
4-(2,5-dimethoxyphenyl)-6-[2-(dimethylamino)ethyl]-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789221
4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789217
3-[(4S)-4-(2-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 93004908
6-(2-methoxyethyl)-1-methyl-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792810
6-(2-bicyclo[2.2.1]heptanyl)-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3354148
1-methyl-6-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2,4,5-trimethylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4286511
2-[4-(2,3-dimethoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(3,4-dimethylphenyl)acetamide
CID 46075644
(4R)-4-(2-methoxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7328046
N-cyclopropyl-2-[4-(2,4-dimethylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
CID 42818814
(4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7508314

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 4648270) is 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is COc1ccc(CCN2CC3=C(C2=O)C(c2ccc(C)cc2C)NC(=O)N3C)cc1OC.
What is the InChIKey of 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is XSTBSEKJJCLCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-15-6-8-18(16(2)12-15)23-22-19(27(3)25(30)26-23)14-28(24(22)29)11-10-17-7-9-20(31-4)21(13-17)32-5/h6-9,12-13,23H,10-11,14H2,1-5H3,(H,26,30).
What are the key properties of 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 435.52 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 4648270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).