ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate

C22H20N4O6 — CID 4973031

IUPACethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC3=C(C2=O)C(c2cccc([N+](=O)[O-])c2)NC(=O)N3C)cc1
InChIInChI=1S/C22H20N4O6/c1-3-32-21(28)13-7-9-15(10-8-13)25-12-17-18(20(25)27)19(23-22(29)24(17)2)14-5-4-6-16(11-14)26(30)31/h4-11,19H,3,12H2,1-2H3,(H,23,29)
InChIKeyXGCRLIAJSHQLIA-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.77
Rot. Bonds5

About ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate

ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate (PubChem CID 4973031) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
PubChem CID4973031
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Nameethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC3=C(C2=O)C(c2cccc([N+](=O)[O-])c2)NC(=O)N3C)cc1
InChIInChI=1S/C22H20N4O6/c1-3-32-21(28)13-7-9-15(10-8-13)25-12-17-18(20(25)27)19(23-22(29)24(17)2)14-5-4-6-16(11-14)26(30)31/h4-11,19H,3,12H2,1-2H3,(H,23,29)
InChIKeyXGCRLIAJSHQLIA-UHFFFAOYSA-N
XLogP2.77
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7348344
1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5302407
(4R)-6-(4-fluorophenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7348337
ethyl 4-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 42582959
methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 26434696
ethyl 3-methyl-6-(3-nitrophenyl)-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 614484
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4971480
ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2557603
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
(4S)-1-methyl-6-(4-methylphenyl)-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 704048
1-methyl-6-(4-methylphenyl)-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 620757

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
The IUPAC name of ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate (CID 4973031) is ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
The canonical SMILES for ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate is CCOC(=O)c1ccc(N2CC3=C(C2=O)C(c2cccc([N+](=O)[O-])c2)NC(=O)N3C)cc1.
What is the InChIKey of ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
The InChIKey is XGCRLIAJSHQLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c1-3-32-21(28)13-7-9-15(10-8-13)25-12-17-18(20(25)27)19(23-22(29)24(17)2)14-5-4-6-16(11-14)26(30)31/h4-11,19H,3,12H2,1-2H3,(H,23,29).
What are the key properties of ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?
ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate has a molecular weight of 436.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate is sourced from PubChem (CID 4973031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).