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

C26H27Cl2N5O3 — CID 5327912

IUPAC2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]-N,N-diethylethanamine oxide
SMILESCC[N+]([O-])(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C26H27Cl2N5O3/c1-4-33(35,5-2)13-14-36-19-11-9-18(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)
InChIKeyDLGVUWDAFXDBEG-UHFFFAOYSA-N
MW528.44 g/mol
LogP5.78
Rot. Bonds9

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

2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]-N,N-diethylethanamine oxide (PubChem CID 5327912) has the molecular formula C26H27Cl2N5O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]-N,N-diethylethanamine oxide.

Molecular Properties

Compound Name2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]-N,N-diethylethanamine oxide
PubChem CID5327912
Molecular FormulaC26H27Cl2N5O3
Molecular Weight528.44 g/mol
Exact Mass527.15
IUPAC Name2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]-N,N-diethylethanamine oxide
SMILESCC[N+]([O-])(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C26H27Cl2N5O3/c1-4-33(35,5-2)13-14-36-19-11-9-18(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)
InChIKeyDLGVUWDAFXDBEG-UHFFFAOYSA-N
XLogP5.78
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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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]-N,N-diethylethanamine oxide?
The IUPAC name of 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]-N,N-diethylethanamine oxide (CID 5327912) is 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]-N,N-diethylethanamine oxide.
What is the SMILES notation for 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]-N,N-diethylethanamine oxide?
The canonical SMILES for 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]-N,N-diethylethanamine oxide is CC[N+]([O-])(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]-N,N-diethylethanamine oxide?
The InChIKey is DLGVUWDAFXDBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O3/c1-4-33(35,5-2)13-14-36-19-11-9-18(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).
What are the key properties of 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]-N,N-diethylethanamine oxide?
2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]-N,N-diethylethanamine oxide has a molecular weight of 528.44 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]-N,N-diethylethanamine oxide is sourced from PubChem (CID 5327912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).