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

C23H21Cl2FN4O3 — CID 42873883

IUPAC3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
SMILESCCN1C(=O)NC(c2ccc(Cl)cc2Cl)C2=C1CN(CCC(=O)Nc1ccc(F)cc1)C2=O
InChIInChI=1S/C23H21Cl2FN4O3/c1-2-30-18-12-29(10-9-19(31)27-15-6-4-14(26)5-7-15)22(32)20(18)21(28-23(30)33)16-8-3-13(24)11-17(16)25/h3-8,11,21H,2,9-10,12H2,1H3,(H,27,31)(H,28,33)
InChIKeyRSPLGVYFQYIPIY-UHFFFAOYSA-N
MW491.35 g/mol
LogP4.34
Rot. Bonds6

About 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

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 (PubChem CID 42873883) has the molecular formula C23H21Cl2FN4O3 and a molecular weight of 491.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
PubChem CID42873883
Molecular FormulaC23H21Cl2FN4O3
Molecular Weight491.35 g/mol
Exact Mass490.10
IUPAC Name3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
SMILESCCN1C(=O)NC(c2ccc(Cl)cc2Cl)C2=C1CN(CCC(=O)Nc1ccc(F)cc1)C2=O
InChIInChI=1S/C23H21Cl2FN4O3/c1-2-30-18-12-29(10-9-19(31)27-15-6-4-14(26)5-7-15)22(32)20(18)21(28-23(30)33)16-8-3-13(24)11-17(16)25/h3-8,11,21H,2,9-10,12H2,1H3,(H,27,31)(H,28,33)
InChIKeyRSPLGVYFQYIPIY-UHFFFAOYSA-N
XLogP4.34
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
ethyl (3S)-1-[3-[(4R)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-3-carboxylate
CID 98406250
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-(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
(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
(4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004943
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)NC(c2ccc(Cl)cc2Cl)C2=C1CN(CCC(=O)Nc1ccc(F)cc1)C2=O.
What is the InChIKey of 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?
The InChIKey is RSPLGVYFQYIPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN4O3/c1-2-30-18-12-29(10-9-19(31)27-15-6-4-14(26)5-7-15)22(32)20(18)21(28-23(30)33)16-8-3-13(24)11-17(16)25/h3-8,11,21H,2,9-10,12H2,1H3,(H,27,31)(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 491.35 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42873883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).