2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium

C26H28Cl2N5O2+ — CID 36687800

IUPAC2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium
SMILESCC[NH+](CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)/p+1
InChIKeyIFPPYSWJNWHOLQ-UHFFFAOYSA-O
MW513.45 g/mol
LogP4.35
Rot. Bonds9

About 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium

2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium (PubChem CID 36687800) has the molecular formula C26H28Cl2N5O2+ and a molecular weight of 513.45 g/mol. Its IUPAC name is 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium
PubChem CID36687800
Molecular FormulaC26H28Cl2N5O2+
Molecular Weight513.45 g/mol
Exact Mass512.16
IUPAC Name2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium
SMILESCC[NH+](CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)/p+1
InChIKeyIFPPYSWJNWHOLQ-UHFFFAOYSA-O
XLogP4.35
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium?
The IUPAC name of 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium (CID 36687800) is 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium.
What is the SMILES notation for 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium?
The canonical SMILES for 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium is CC[NH+](CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium?
The InChIKey is IFPPYSWJNWHOLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)/p+1.
What are the key properties of 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium?
2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium has a molecular weight of 513.45 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethylazanium is sourced from PubChem (CID 36687800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).