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

C20H13Cl3N4O — CID 5327891

IUPAC2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(Cl)cc3)nc21
InChIInChI=1S/C20H13Cl3N4O/c1-27-18-11(9-14(19(27)28)17-15(22)3-2-4-16(17)23)10-24-20(26-18)25-13-7-5-12(21)6-8-13/h2-10H,1H3,(H,24,25,26)
InChIKeyNHNZOSYAEBEEDW-UHFFFAOYSA-N
MW431.71 g/mol
LogP5.70
Rot. Bonds3

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

2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 5327891) has the molecular formula C20H13Cl3N4O and a molecular weight of 431.71 g/mol. Its IUPAC name is 2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID5327891
Molecular FormulaC20H13Cl3N4O
Molecular Weight431.71 g/mol
Exact Mass430.02
IUPAC Name2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(Cl)cc3)nc21
InChIInChI=1S/C20H13Cl3N4O/c1-27-18-11(9-14(19(27)28)17-15(22)3-2-4-16(17)23)10-24-20(26-18)25-13-7-5-12(21)6-8-13/h2-10H,1H3,(H,24,25,26)
InChIKeyNHNZOSYAEBEEDW-UHFFFAOYSA-N
XLogP5.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 5327891) is 2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(Cl)cc3)nc21.
What is the InChIKey of 2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is NHNZOSYAEBEEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3N4O/c1-27-18-11(9-14(19(27)28)17-15(22)3-2-4-16(17)23)10-24-20(26-18)25-13-7-5-12(21)6-8-13/h2-10H,1H3,(H,24,25,26).
What are the key properties of 2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 431.71 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5327891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).