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

C23H18Cl2N4O3 — CID 5327901

IUPACethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIInChI=1S/C23H18Cl2N4O3/c1-3-32-22(31)13-6-4-7-15(10-13)27-23-26-12-14-11-16(21(30)29(2)20(14)28-23)19-17(24)8-5-9-18(19)25/h4-12H,3H2,1-2H3,(H,26,27,28)
InChIKeyOHRKRHOJNKVMAQ-UHFFFAOYSA-N
MW469.33 g/mol
LogP5.22
Rot. Bonds5

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

ethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate (PubChem CID 5327901) has the molecular formula C23H18Cl2N4O3 and a molecular weight of 469.33 g/mol. Its IUPAC name is ethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate
PubChem CID5327901
Molecular FormulaC23H18Cl2N4O3
Molecular Weight469.33 g/mol
Exact Mass468.08
IUPAC Nameethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIInChI=1S/C23H18Cl2N4O3/c1-3-32-22(31)13-6-4-7-15(10-13)27-23-26-12-14-11-16(21(30)29(2)20(14)28-23)19-17(24)8-5-9-18(19)25/h4-12H,3H2,1-2H3,(H,26,27,28)
InChIKeyOHRKRHOJNKVMAQ-UHFFFAOYSA-N
XLogP5.22
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.33
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate (CID 5327901) is ethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1.
What is the InChIKey of ethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate?
The InChIKey is OHRKRHOJNKVMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O3/c1-3-32-22(31)13-6-4-7-15(10-13)27-23-26-12-14-11-16(21(30)29(2)20(14)28-23)19-17(24)8-5-9-18(19)25/h4-12H,3H2,1-2H3,(H,26,27,28).
What are the key properties of ethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate?
ethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate has a molecular weight of 469.33 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 5327901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).