5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione

C18H20N6O3 — CID 3073574

IUPAC5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione
SMILESCc1cc2c(c(=O)n1C)C(=O)N(CN1CCN(c3ncccn3)CC1)C2=O
InChIInChI=1S/C18H20N6O3/c1-12-10-13-14(16(26)21(12)2)17(27)24(15(13)25)11-22-6-8-23(9-7-22)18-19-4-3-5-20-18/h3-5,10H,6-9,11H2,1-2H3
InChIKeyDJDFXLQQHYWYQG-UHFFFAOYSA-N
MW368.40 g/mol
LogP-0.14
Rot. Bonds3

About 5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione

5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione (PubChem CID 3073574) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione.

Molecular Properties

Compound Name5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione
PubChem CID3073574
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione
SMILESCc1cc2c(c(=O)n1C)C(=O)N(CN1CCN(c3ncccn3)CC1)C2=O
InChIInChI=1S/C18H20N6O3/c1-12-10-13-14(16(26)21(12)2)17(27)24(15(13)25)11-22-6-8-23(9-7-22)18-19-4-3-5-20-18/h3-5,10H,6-9,11H2,1-2H3
InChIKeyDJDFXLQQHYWYQG-UHFFFAOYSA-N
XLogP-0.14
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione?
The IUPAC name of 5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione (CID 3073574) is 5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione.
What is the SMILES notation for 5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione?
The canonical SMILES for 5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione is Cc1cc2c(c(=O)n1C)C(=O)N(CN1CCN(c3ncccn3)CC1)C2=O.
What is the InChIKey of 5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione?
The InChIKey is DJDFXLQQHYWYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-12-10-13-14(16(26)21(12)2)17(27)24(15(13)25)11-22-6-8-23(9-7-22)18-19-4-3-5-20-18/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione?
5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione has a molecular weight of 368.40 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolo[3,4-c]pyridine-1,3,4-trione is sourced from PubChem (CID 3073574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).