8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one

C12H11BrN4O — CID 136633864

IUPAC8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one
SMILESCN(C)c1nc2c([nH]c3ccc(Br)cc32)c(=O)[nH]1
InChIInChI=1S/C12H11BrN4O/c1-17(2)12-15-9-7-5-6(13)3-4-8(7)14-10(9)11(18)16-12/h3-5,14H,1-2H3,(H,15,16,18)
InChIKeyIKGCQOZJNGQJSR-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.23
Rot. Bonds1

About 8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one

8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one (PubChem CID 136633864) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is 8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one
PubChem CID136633864
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC Name8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one
SMILESCN(C)c1nc2c([nH]c3ccc(Br)cc32)c(=O)[nH]1
InChIInChI=1S/C12H11BrN4O/c1-17(2)12-15-9-7-5-6(13)3-4-8(7)14-10(9)11(18)16-12/h3-5,14H,1-2H3,(H,15,16,18)
InChIKeyIKGCQOZJNGQJSR-UHFFFAOYSA-N
XLogP2.23
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one (CID 136633864) is 8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one is CN(C)c1nc2c([nH]c3ccc(Br)cc32)c(=O)[nH]1.
What is the InChIKey of 8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one?
The InChIKey is IKGCQOZJNGQJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O/c1-17(2)12-15-9-7-5-6(13)3-4-8(7)14-10(9)11(18)16-12/h3-5,14H,1-2H3,(H,15,16,18).
What are the key properties of 8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one?
8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one has a molecular weight of 307.15 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(dimethylamino)-3,5-dihydropyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 136633864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).