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

C14H15BrN4O — CID 933212

IUPAC8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCN(C)CCn1cnc2c([nH]c3ccc(Br)cc32)c1=O
InChIInChI=1S/C14H15BrN4O/c1-18(2)5-6-19-8-16-12-10-7-9(15)3-4-11(10)17-13(12)14(19)20/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyAMKGZESRZVLYTI-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.20
Rot. Bonds3

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

8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 933212) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID933212
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCN(C)CCn1cnc2c([nH]c3ccc(Br)cc32)c1=O
InChIInChI=1S/C14H15BrN4O/c1-18(2)5-6-19-8-16-12-10-7-9(15)3-4-11(10)17-13(12)14(19)20/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyAMKGZESRZVLYTI-UHFFFAOYSA-N
XLogP2.20
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 9923162
2-amino-5-[(4-bromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749909
17-Bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
CID 15549947
3-(2-Cyclohex-1-enyl-ethyl)-8-fluoro-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 919070
(5-Bromo-1H-indol-2-yl)(2,3-dihydro-1H-indol-1-yl)methanone
CID 7693269
3-(2-morpholin-4-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 658663
9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one
CID 665506
3-(3-(1H-imidazol-1-yl)propyl)-8-bromo-3H-pyrimido[5,4-b]indol-4(5H)-one
CID 659780
(7-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 9966927
5-Bromo-1H-indole-2-carboxylic acid ((S)-1-dimethylcarbamoyl-2-phenyl-ethyl)-amide
CID 10764258
(6-bromo-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 10860228
(4-bromo-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 11120826

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one (CID 933212) is 8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one is CN(C)CCn1cnc2c([nH]c3ccc(Br)cc32)c1=O.
What is the InChIKey of 8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is AMKGZESRZVLYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-18(2)5-6-19-8-16-12-10-7-9(15)3-4-11(10)17-13(12)14(19)20/h3-4,7-8,17H,5-6H2,1-2H3.
What are the key properties of 8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 335.21 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[2-(dimethylamino)ethyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 933212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).