3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one

C12H11N3O — CID 3106031

IUPAC3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(C)cnc3c2c1
InChIInChI=1S/C12H11N3O/c1-7-3-4-9-8(5-7)10-11(14-9)12(16)15(2)6-13-10/h3-6,14H,1-2H3
InChIKeyZEGJPAYKAJKQEM-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.72
Rot. Bonds

About 3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one

3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 3106031) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID3106031
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(C)cnc3c2c1
InChIInChI=1S/C12H11N3O/c1-7-3-4-9-8(5-7)10-11(14-9)12(16)15(2)6-13-10/h3-6,14H,1-2H3
InChIKeyZEGJPAYKAJKQEM-UHFFFAOYSA-N
XLogP1.72
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one (CID 3106031) is 3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc2[nH]c3c(=O)n(C)cnc3c2c1.
What is the InChIKey of 3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is ZEGJPAYKAJKQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-7-3-4-9-8(5-7)10-11(14-9)12(16)15(2)6-13-10/h3-6,14H,1-2H3.
What are the key properties of 3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one?
3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 213.24 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 3106031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).