2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide

C30H28Cl2N4O3 — CID 46075750

IUPAC2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide
SMILESCCN1C(=O)NC(c2ccc(Cl)cc2Cl)C2=C1CN(CC(=O)NC(Cc1ccccc1)c1ccccc1)C2=O
InChIInChI=1S/C30H28Cl2N4O3/c1-2-36-25-17-35(29(38)27(25)28(34-30(36)39)22-14-13-21(31)16-23(22)32)18-26(37)33-24(20-11-7-4-8-12-20)15-19-9-5-3-6-10-19/h3-14,16,24,28H,2,15,17-18H2,1H3,(H,33,37)(H,34,39)
InChIKeyBBSUAZMCWWZSQM-UHFFFAOYSA-N
MW563.49 g/mol
LogP5.28
Rot. Bonds8

About 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide

2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide (PubChem CID 46075750) has the molecular formula C30H28Cl2N4O3 and a molecular weight of 563.49 g/mol. Its IUPAC name is 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide
PubChem CID46075750
Molecular FormulaC30H28Cl2N4O3
Molecular Weight563.49 g/mol
Exact Mass562.15
IUPAC Name2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide
SMILESCCN1C(=O)NC(c2ccc(Cl)cc2Cl)C2=C1CN(CC(=O)NC(Cc1ccccc1)c1ccccc1)C2=O
InChIInChI=1S/C30H28Cl2N4O3/c1-2-36-25-17-35(29(38)27(25)28(34-30(36)39)22-14-13-21(31)16-23(22)32)18-26(37)33-24(20-11-7-4-8-12-20)15-19-9-5-3-6-10-19/h3-14,16,24,28H,2,15,17-18H2,1H3,(H,33,37)(H,34,39)
InChIKeyBBSUAZMCWWZSQM-UHFFFAOYSA-N
XLogP5.28
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.49
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide with MolForge

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Related Compounds

2-[(4R)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 98152840
3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide
CID 46075830
N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 93004452
N-(cyanomethyl)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methylacetamide
CID 93004957
2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 93004973
2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 46075780
2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-(2-methylprop-2-enyl)acetamide
CID 46075747
2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide
CID 42873793
3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
CID 42873883
(4R)-6-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-dichlorophenyl)-1-ethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004968
3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 46075810
4-(2,4-dichlorophenyl)-1-ethyl-6-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42873899

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide?
The IUPAC name of 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide (CID 46075750) is 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide.
What is the SMILES notation for 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide?
The canonical SMILES for 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide is CCN1C(=O)NC(c2ccc(Cl)cc2Cl)C2=C1CN(CC(=O)NC(Cc1ccccc1)c1ccccc1)C2=O.
What is the InChIKey of 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide?
The InChIKey is BBSUAZMCWWZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O3/c1-2-36-25-17-35(29(38)27(25)28(34-30(36)39)22-14-13-21(31)16-23(22)32)18-26(37)33-24(20-11-7-4-8-12-20)15-19-9-5-3-6-10-19/h3-14,16,24,28H,2,15,17-18H2,1H3,(H,33,37)(H,34,39).
What are the key properties of 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide?
2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide has a molecular weight of 563.49 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide is sourced from PubChem (CID 46075750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).