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

C19H15N5O6 — CID 5302407

IUPAC1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C2=C1CN(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C19H15N5O6/c1-21-15-10-22(12-5-7-13(8-6-12)23(27)28)18(25)16(15)17(20-19(21)26)11-3-2-4-14(9-11)24(29)30/h2-9,17H,10H2,1H3,(H,20,26)
InChIKeyJUKVFILQAKUIKO-UHFFFAOYSA-N
MW409.36 g/mol
LogP2.50
Rot. Bonds4

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

1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 5302407) has the molecular formula C19H15N5O6 and a molecular weight of 409.36 g/mol. Its IUPAC name is 1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID5302407
Molecular FormulaC19H15N5O6
Molecular Weight409.36 g/mol
Exact Mass409.10
IUPAC Name1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C2=C1CN(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C19H15N5O6/c1-21-15-10-22(12-5-7-13(8-6-12)23(27)28)18(25)16(15)17(20-19(21)26)11-3-2-4-14(9-11)24(29)30/h2-9,17H,10H2,1H3,(H,20,26)
InChIKeyJUKVFILQAKUIKO-UHFFFAOYSA-N
XLogP2.50
TPSA138.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.50
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-fluorophenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7348337
(4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7348344
ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 4973031
(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
(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
1-methyl-4-(4-methylphenyl)-6-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16765132
6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4971480
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 5302407) is 1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C2=C1CN(c1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of 1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is JUKVFILQAKUIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O6/c1-21-15-10-22(12-5-7-13(8-6-12)23(27)28)18(25)16(15)17(20-19(21)26)11-3-2-4-14(9-11)24(29)30/h2-9,17H,10H2,1H3,(H,20,26).
What are the key properties of 1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 409.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 5302407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).