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

C23H25N3O4 — CID 658794

IUPAC6-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1OC
InChIInChI=1S/C23H25N3O4/c1-25-17-14-26(12-11-15-9-10-18(29-2)19(13-15)30-3)22(27)20(17)21(24-23(25)28)16-7-5-4-6-8-16/h4-10,13,21H,11-12,14H2,1-3H3,(H,24,28)
InChIKeyNEUZVZZGGGAALF-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.74
Rot. Bonds6

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

6-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 658794) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID658794
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name6-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1OC
InChIInChI=1S/C23H25N3O4/c1-25-17-14-26(12-11-15-9-10-18(29-2)19(13-15)30-3)22(27)20(17)21(24-23(25)28)16-7-5-4-6-8-16/h4-10,13,21H,11-12,14H2,1-3H3,(H,24,28)
InChIKeyNEUZVZZGGGAALF-UHFFFAOYSA-N
XLogP2.74
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-2(1H)-pyrimidinone
CID 623703
Ethyl 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3244421
6-Amino-1-benzyl-5-[2-(3,4-dimethoxy-phenyl)-ethylamino]-1H-pyrimidine-2,4-dione
CID 2388927
5-Acetyl-6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine
CID 3732683
5-acetyl-4-(3-ethoxy-4-propoxyphenyl)-6-phenyl-3,4-dihydro-2(1H)-pyrimidinone
CID 2981472
Ethyl 4-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3238905
Ethyl 4-(1,3-benzodioxol-5-yl)-6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4916490
N-{1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2,6-dioxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl}-4-methoxybenzamide
CID 5157172
1,3-Benzodioxol-5-ylmethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855400
4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester
CID 660084
methyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2748303
Ethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2784318

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 658794) is 6-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1OC.
What is the InChIKey of 6-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is NEUZVZZGGGAALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-25-17-14-26(12-11-15-9-10-18(29-2)19(13-15)30-3)22(27)20(17)21(24-23(25)28)16-7-5-4-6-8-16/h4-10,13,21H,11-12,14H2,1-3H3,(H,24,28).
What are the key properties of 6-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 407.47 g/mol, XLogP of 2.74, 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]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 658794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).