8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one

C24H20BrCl2N5O — CID 166160089

IUPAC8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one
SMILESCN(C)C1CCc2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)cc(Br)c4n3)cc21
InChIInChI=1S/C24H20BrCl2N5O/c1-31(2)20-9-7-13-6-8-14(10-15(13)20)29-24-28-11-16-21(30-24)17(25)12-32(23(16)33)22-18(26)4-3-5-19(22)27/h3-6,8,10-12,20H,7,9H2,1-2H3,(H,28,29,30)
InChIKeyTXIUCDDUDGMLQW-UHFFFAOYSA-N
MW545.27 g/mol
LogP6.14
Rot. Bonds4

About 8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one

8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 166160089) has the molecular formula C24H20BrCl2N5O and a molecular weight of 545.27 g/mol. Its IUPAC name is 8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one
PubChem CID166160089
Molecular FormulaC24H20BrCl2N5O
Molecular Weight545.27 g/mol
Exact Mass543.02
IUPAC Name8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one
SMILESCN(C)C1CCc2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)cc(Br)c4n3)cc21
InChIInChI=1S/C24H20BrCl2N5O/c1-31(2)20-9-7-13-6-8-14(10-15(13)20)29-24-28-11-16-21(30-24)17(25)12-32(23(16)33)22-18(26)4-3-5-19(22)27/h3-6,8,10-12,20H,7,9H2,1-2H3,(H,28,29,30)
InChIKeyTXIUCDDUDGMLQW-UHFFFAOYSA-N
XLogP6.14
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.27
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one (CID 166160089) is 8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one is CN(C)C1CCc2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)cc(Br)c4n3)cc21.
What is the InChIKey of 8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is TXIUCDDUDGMLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrCl2N5O/c1-31(2)20-9-7-13-6-8-14(10-15(13)20)29-24-28-11-16-21(30-24)17(25)12-32(23(16)33)22-18(26)4-3-5-19(22)27/h3-6,8,10-12,20H,7,9H2,1-2H3,(H,28,29,30).
What are the key properties of 8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one?
8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 545.27 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166160089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).