3-methylpyrimido[4,5-b]indole-2,4-dione

C11H7N3O2 — CID 78179440

IUPAC3-methylpyrimido[4,5-b]indole-2,4-dione
SMILESCN1C(=O)N=C2N=c3ccccc3=C2C1=O
InChIInChI=1S/C11H7N3O2/c1-14-10(15)8-6-4-2-3-5-7(6)12-9(8)13-11(14)16/h2-5H,1H3
InChIKeyIURFJACDHZVWSC-UHFFFAOYSA-N
MW213.20 g/mol
LogP-0.54
Rot. Bonds

About 3-methylpyrimido[4,5-b]indole-2,4-dione

3-methylpyrimido[4,5-b]indole-2,4-dione (PubChem CID 78179440) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 3-methylpyrimido[4,5-b]indole-2,4-dione.

Molecular Properties

Compound Name3-methylpyrimido[4,5-b]indole-2,4-dione
PubChem CID78179440
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name3-methylpyrimido[4,5-b]indole-2,4-dione
SMILESCN1C(=O)N=C2N=c3ccccc3=C2C1=O
InChIInChI=1S/C11H7N3O2/c1-14-10(15)8-6-4-2-3-5-7(6)12-9(8)13-11(14)16/h2-5H,1H3
InChIKeyIURFJACDHZVWSC-UHFFFAOYSA-N
XLogP-0.54
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 141311287
6-methyl-3-thiophen-2-yl-3H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 78408287
2-methylisoindole-1,3-dione;pyridine
CID 174877202
8,10,23,25-tetrazapentacyclo[24.4.0.02,7.011,16.017,22]triaconta-1,3,5,7,10,12,14,16,18,20,22,25,27,29-tetradecaene-9,24-dithione
CID 85284439
(4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine
CID 15961548
2,5-dimethyl-1-naphthalen-1-yl-4-(4-phenylnaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58273470
3-methyl-2-methylideneindole
CID 91485891
3-(2-ethylphenyl)-4-hydroxy-5-(2-oxoindol-3-yl)-1,3-thiazol-2-one
CID 135575309
1-methyl-2,6-dioxo-5-phenyl-5H-pyrimidin-4-olate
CID 20502779
2-(trimethylstannylmethyl)isoindole-1,3-dione
CID 10426383
2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 59800367

Frequently Asked Questions

What is the IUPAC name of 3-methylpyrimido[4,5-b]indole-2,4-dione?
The IUPAC name of 3-methylpyrimido[4,5-b]indole-2,4-dione (CID 78179440) is 3-methylpyrimido[4,5-b]indole-2,4-dione.
What is the SMILES notation for 3-methylpyrimido[4,5-b]indole-2,4-dione?
The canonical SMILES for 3-methylpyrimido[4,5-b]indole-2,4-dione is CN1C(=O)N=C2N=c3ccccc3=C2C1=O.
What is the InChIKey of 3-methylpyrimido[4,5-b]indole-2,4-dione?
The InChIKey is IURFJACDHZVWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c1-14-10(15)8-6-4-2-3-5-7(6)12-9(8)13-11(14)16/h2-5H,1H3.
What are the key properties of 3-methylpyrimido[4,5-b]indole-2,4-dione?
3-methylpyrimido[4,5-b]indole-2,4-dione has a molecular weight of 213.20 g/mol, XLogP of -0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyrimido[4,5-b]indole-2,4-dione is sourced from PubChem (CID 78179440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).