(4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C21H20N4O4 — CID 7348344

IUPAC(4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCc1ccc(N2CC3=C(C2=O)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N3C)cc1
InChIInChI=1S/C21H20N4O4/c1-3-13-7-9-15(10-8-13)24-12-17-18(20(24)26)19(22-21(27)23(17)2)14-5-4-6-16(11-14)25(28)29/h4-11,19H,3,12H2,1-2H3,(H,22,27)/t19-/m1/s1
InChIKeyOWEVNPOJMUBFFV-LJQANCHMSA-N
MW392.42 g/mol
LogP3.15
Rot. Bonds4

About (4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7348344) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is (4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7348344
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name(4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCc1ccc(N2CC3=C(C2=O)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N3C)cc1
InChIInChI=1S/C21H20N4O4/c1-3-13-7-9-15(10-8-13)24-12-17-18(20(24)26)19(22-21(27)23(17)2)14-5-4-6-16(11-14)25(28)29/h4-11,19H,3,12H2,1-2H3,(H,22,27)/t19-/m1/s1
InChIKeyOWEVNPOJMUBFFV-LJQANCHMSA-N
XLogP3.15
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 4973031
(4S)-6-(4-ethylphenyl)-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7347474
(4R)-1-methyl-4,6-diphenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 755556
1-methyl-6-(4-methylphenyl)-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 620757
(4S)-1-methyl-6-(4-methylphenyl)-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 704048
6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4971480
(4S)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7360655
(4S)-6-(3-hydroxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 701708
3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 7335224
methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 26434696

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7348344) is (4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CCc1ccc(N2CC3=C(C2=O)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N3C)cc1.
What is the InChIKey of (4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is OWEVNPOJMUBFFV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-13-7-9-15(10-8-13)24-12-17-18(20(24)26)19(22-21(27)23(17)2)14-5-4-6-16(11-14)25(28)29/h4-11,19H,3,12H2,1-2H3,(H,22,27)/t19-/m1/s1.
What are the key properties of (4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 392.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7348344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).