3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide

C24H25ClN4O4 — CID 46168367

IUPAC3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide
SMILESCN1C(=O)NC(c2ccccc2Cl)C2=C1CN(CCC(=O)NCCOc1ccccc1)C2=O
InChIInChI=1S/C24H25ClN4O4/c1-28-19-15-29(13-11-20(30)26-12-14-33-16-7-3-2-4-8-16)23(31)21(19)22(27-24(28)32)17-9-5-6-10-18(17)25/h2-10,22H,11-15H2,1H3,(H,26,30)(H,27,32)
InChIKeyDNTCJMBJYASMHX-UHFFFAOYSA-N
MW468.94 g/mol
LogP2.72
Rot. Bonds8

About 3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide

3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide (PubChem CID 46168367) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide
PubChem CID46168367
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide
SMILESCN1C(=O)NC(c2ccccc2Cl)C2=C1CN(CCC(=O)NCCOc1ccccc1)C2=O
InChIInChI=1S/C24H25ClN4O4/c1-28-19-15-29(13-11-20(30)26-12-14-33-16-7-3-2-4-8-16)23(31)21(19)22(27-24(28)32)17-9-5-6-10-18(17)25/h2-10,22H,11-15H2,1H3,(H,26,30)(H,27,32)
InChIKeyDNTCJMBJYASMHX-UHFFFAOYSA-N
XLogP2.72
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide with MolForge

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Related Compounds

6-butyl-4-(2-chlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 24715649
2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 93134531
N-benzyl-2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 46075676
(2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
CID 93004822
4-(2,3-dichlorophenyl)-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42873830
(4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004910
2-[(4R)-4-(2,3-dimethoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 93004696
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
ethyl 1-[3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-4-carboxylate
CID 93134415
N-cyclohexyl-2-[4-(2-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 46168373
N-[2-(dimethylamino)ethyl]-3-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
CID 93134949
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46168382

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide?
The IUPAC name of 3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide (CID 46168367) is 3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide.
What is the SMILES notation for 3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide?
The canonical SMILES for 3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide is CN1C(=O)NC(c2ccccc2Cl)C2=C1CN(CCC(=O)NCCOc1ccccc1)C2=O.
What is the InChIKey of 3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide?
The InChIKey is DNTCJMBJYASMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-28-19-15-29(13-11-20(30)26-12-14-33-16-7-3-2-4-8-16)23(31)21(19)22(27-24(28)32)17-9-5-6-10-18(17)25/h2-10,22H,11-15H2,1H3,(H,26,30)(H,27,32).
What are the key properties of 3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide?
3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide has a molecular weight of 468.94 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenoxyethyl)propanamide is sourced from PubChem (CID 46168367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).