1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C28H32N4O3 — CID 42818719

IUPAC1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCN1C(=O)NC(c2ccc(C)cc2)C2=C1CN(C(Cc1ccccc1)C(=O)N1CCCC1)C2=O
InChIInChI=1S/C28H32N4O3/c1-3-31-23-18-32(22(17-20-9-5-4-6-10-20)26(33)30-15-7-8-16-30)27(34)24(23)25(29-28(31)35)21-13-11-19(2)12-14-21/h4-6,9-14,22,25H,3,7-8,15-18H2,1-2H3,(H,29,35)
InChIKeyIBPRFHZKAXHMFT-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.41
Rot. Bonds6

About 1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42818719) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42818719
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCN1C(=O)NC(c2ccc(C)cc2)C2=C1CN(C(Cc1ccccc1)C(=O)N1CCCC1)C2=O
InChIInChI=1S/C28H32N4O3/c1-3-31-23-18-32(22(17-20-9-5-4-6-10-20)26(33)30-15-7-8-16-30)27(34)24(23)25(29-28(31)35)21-13-11-19(2)12-14-21/h4-6,9-14,22,25H,3,7-8,15-18H2,1-2H3,(H,29,35)
InChIKeyIBPRFHZKAXHMFT-UHFFFAOYSA-N
XLogP3.41
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

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Related Compounds

(4S)-4-(4-methylphenyl)-6-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93135342
(4S)-4-(4-chlorophenyl)-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93135189
(4S)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98291921
(4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98292505
(4R)-1-methyl-6-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98292503
(2S)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)-3-phenylpropanamide
CID 93004318
(2R)-2-[(4S)-1-ethyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-2-phenylacetamide
CID 93134662
(2S)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-3-phenylpropanamide
CID 93134980
(2R)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-3-phenylpropanamide
CID 93134982
(2S)-2-[(4R)-1-ethyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 93134605
(2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
CID 98260025
2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide
CID 46075327

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42818719) is 1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CCN1C(=O)NC(c2ccc(C)cc2)C2=C1CN(C(Cc1ccccc1)C(=O)N1CCCC1)C2=O.
What is the InChIKey of 1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is IBPRFHZKAXHMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-3-31-23-18-32(22(17-20-9-5-4-6-10-20)26(33)30-15-7-8-16-30)27(34)24(23)25(29-28(31)35)21-13-11-19(2)12-14-21/h4-6,9-14,22,25H,3,7-8,15-18H2,1-2H3,(H,29,35).
What are the key properties of 1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 472.59 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-methylphenyl)-6-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42818719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).