6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one

C22H18Cl2N4O2 — CID 5330525

IUPAC6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C22H18Cl2N4O2/c1-3-30-15-9-7-14(8-10-15)26-22-25-12-13-11-16(21(29)28(2)20(13)27-22)19-17(23)5-4-6-18(19)24/h4-12H,3H2,1-2H3,(H,25,26,27)
InChIKeyAFZKXALTXCNQAZ-UHFFFAOYSA-N
MW441.32 g/mol
LogP5.44
Rot. Bonds5

About 6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330525) has the molecular formula C22H18Cl2N4O2 and a molecular weight of 441.32 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID5330525
Molecular FormulaC22H18Cl2N4O2
Molecular Weight441.32 g/mol
Exact Mass440.08
IUPAC Name6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C22H18Cl2N4O2/c1-3-30-15-9-7-14(8-10-15)26-22-25-12-13-11-16(21(29)28(2)20(13)27-22)19-17(23)5-4-6-18(19)24/h4-12H,3H2,1-2H3,(H,25,26,27)
InChIKeyAFZKXALTXCNQAZ-UHFFFAOYSA-N
XLogP5.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.32
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 5330525) is 6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one is CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is AFZKXALTXCNQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2/c1-3-30-15-9-7-14(8-10-15)26-22-25-12-13-11-16(21(29)28(2)20(13)27-22)19-17(23)5-4-6-18(19)24/h4-12H,3H2,1-2H3,(H,25,26,27).
What are the key properties of 6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 441.32 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-(4-ethoxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).