2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one

C23H18Cl3N3O — CID 135923695

IUPAC2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C23H18Cl3N3O/c1-23(2,3)22-28-20-17(21(30)29-22)11-16(12-4-6-13(24)7-5-12)19(27-20)15-9-8-14(25)10-18(15)26/h4-11H,1-3H3,(H,27,28,29,30)
InChIKeyVFVDFPMMYPPLBL-UHFFFAOYSA-N
MW458.78 g/mol
LogP6.91
Rot. Bonds2

About 2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one

2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135923695) has the molecular formula C23H18Cl3N3O and a molecular weight of 458.78 g/mol. Its IUPAC name is 2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135923695
Molecular FormulaC23H18Cl3N3O
Molecular Weight458.78 g/mol
Exact Mass457.05
IUPAC Name2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C23H18Cl3N3O/c1-23(2,3)22-28-20-17(21(30)29-22)11-16(12-4-6-13(24)7-5-12)19(27-20)15-9-8-14(25)10-18(15)26/h4-11H,1-3H3,(H,27,28,29,30)
InChIKeyVFVDFPMMYPPLBL-UHFFFAOYSA-N
XLogP6.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.78
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one (CID 135923695) is 2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one is CC(C)(C)c1nc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is VFVDFPMMYPPLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3N3O/c1-23(2,3)22-28-20-17(21(30)29-22)11-16(12-4-6-13(24)7-5-12)19(27-20)15-9-8-14(25)10-18(15)26/h4-11H,1-3H3,(H,27,28,29,30).
What are the key properties of 2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 458.78 g/mol, XLogP of 6.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135923695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).