6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C20H22N4O4 — CID 42792925

IUPAC6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C2=C1CN(C1CC3CCC1C3)C2=O
InChIInChI=1S/C20H22N4O4/c1-22-16-10-23(15-9-11-2-3-13(15)8-11)19(25)17(16)18(21-20(22)26)12-4-6-14(7-5-12)24(27)28/h4-7,11,13,15,18H,2-3,8-10H2,1H3,(H,21,26)
InChIKeyUOKAFWQIHWSOFV-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.58
Rot. Bonds3

About 6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42792925) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42792925
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C2=C1CN(C1CC3CCC1C3)C2=O
InChIInChI=1S/C20H22N4O4/c1-22-16-10-23(15-9-11-2-3-13(15)8-11)19(25)17(16)18(21-20(22)26)12-4-6-14(7-5-12)24(27)28/h4-7,11,13,15,18H,2-3,8-10H2,1H3,(H,21,26)
InChIKeyUOKAFWQIHWSOFV-UHFFFAOYSA-N
XLogP2.58
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.58
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

6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5072084
6-(2-bicyclo[2.2.1]heptanyl)-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3354148
6-(2-bicyclo[2.2.1]heptanyl)-4-(2-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3985618
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
(4S)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202164
(4R)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202165
(4R)-4-(4-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51422909
(4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7348344
(4R)-4-(4-hydroxyphenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 1414937
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine
CID 98109734
(4R)-1-methyl-4,6-diphenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 755556

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42792925) is 6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C2=C1CN(C1CC3CCC1C3)C2=O.
What is the InChIKey of 6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is UOKAFWQIHWSOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-22-16-10-23(15-9-11-2-3-13(15)8-11)19(25)17(16)18(21-20(22)26)12-4-6-14(7-5-12)24(27)28/h4-7,11,13,15,18H,2-3,8-10H2,1H3,(H,21,26).
What are the key properties of 6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 382.42 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42792925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).