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

C23H20Cl2N4O2 — CID 142857829

IUPAC6-(2,6-dichlorophenyl)-2-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCCOCc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIInChI=1S/C23H20Cl2N4O2/c1-3-31-13-14-6-4-7-16(10-14)27-23-26-12-15-11-17(22(30)29(2)21(15)28-23)20-18(24)8-5-9-19(20)25/h4-12H,3,13H2,1-2H3,(H,26,27,28)
InChIKeySHUQJPDRBJXFGA-UHFFFAOYSA-N
MW455.35 g/mol
LogP5.58
Rot. Bonds6

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

6-(2,6-dichlorophenyl)-2-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 142857829) has the molecular formula C23H20Cl2N4O2 and a molecular weight of 455.35 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID142857829
Molecular FormulaC23H20Cl2N4O2
Molecular Weight455.35 g/mol
Exact Mass454.10
IUPAC Name6-(2,6-dichlorophenyl)-2-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCCOCc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIInChI=1S/C23H20Cl2N4O2/c1-3-31-13-14-6-4-7-16(10-14)27-23-26-12-15-11-17(22(30)29(2)21(15)28-23)20-18(24)8-5-9-19(20)25/h4-12H,3,13H2,1-2H3,(H,26,27,28)
InChIKeySHUQJPDRBJXFGA-UHFFFAOYSA-N
XLogP5.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.58
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-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 142857829) is 6-(2,6-dichlorophenyl)-2-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one is CCOCc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SHUQJPDRBJXFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2/c1-3-31-13-14-6-4-7-16(10-14)27-23-26-12-15-11-17(22(30)29(2)21(15)28-23)20-18(24)8-5-9-19(20)25/h4-12H,3,13H2,1-2H3,(H,26,27,28).
What are the key properties of 6-(2,6-dichlorophenyl)-2-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-2-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 455.35 g/mol, XLogP of 5.58, 6 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-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 142857829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).