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

C23H19Cl2N3O — CID 135923694

IUPAC2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C23H19Cl2N3O/c1-23(2,3)22-27-20-17(21(29)28-22)12-16(13-8-10-14(24)11-9-13)19(26-20)15-6-4-5-7-18(15)25/h4-12H,1-3H3,(H,26,27,28,29)
InChIKeyOCSOPGWXKAJFIC-UHFFFAOYSA-N
MW424.33 g/mol
LogP6.26
Rot. Bonds2

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

2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135923694) has the molecular formula C23H19Cl2N3O and a molecular weight of 424.33 g/mol. Its IUPAC name is 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135923694
Molecular FormulaC23H19Cl2N3O
Molecular Weight424.33 g/mol
Exact Mass423.09
IUPAC Name2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C23H19Cl2N3O/c1-23(2,3)22-27-20-17(21(29)28-22)12-16(13-8-10-14(24)11-9-13)19(26-20)15-6-4-5-7-18(15)25/h4-12H,1-3H3,(H,26,27,28,29)
InChIKeyOCSOPGWXKAJFIC-UHFFFAOYSA-N
XLogP6.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.33
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Naphthyridinone
CID 11386747
2-(4-Chloro-phenyl)-7-methyl-1H-[1,8]naphthyridin-4-one
CID 5468912
N-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-1,8-naphthyridine-3-carboxamide
CID 9945283
7-tert-butyl-6-(4-chloro-phenyl)-2-thioxo-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 9950097
N-(6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-1,3-dimethyl-2-oxo-1,2-dihydro-1,8-naphthyridin-4-yl)acetamide
CID 11167681
3-acetyl-4-amino-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-1-methyl-1,8-naphthyridin-2(1H)-one
CID 11260007
N-(3-acetyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-oxo-1,2-dihydro-1,8-naphthyridin-4-yl)acetamide
CID 11283445
N-(6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3-isopropyl-1-methyl-2-oxo-1,2-dihydro-1,8-naphthyridin-4-yl)acetamide
CID 11386749
N-(3-acetyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-1-isobutyl-2-oxo-1,2-dihydro-1,8-naphthyridin-4-yl)acetamide
CID 11410344
N-(6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-1-methyl-2-oxo-1,2-dihydro-1,8-naphthyridin-4-yl)acetamide
CID 11454267
3-acetyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4-(dimethylamino)-1-methyl-1,8-naphthyridin-2(1H)-one
CID 11477574
1-(4-chlorobenzyl)-7-methyl-3-(4-methylbenzoyl)-1,8-naphthyridin-4(1H)-one
CID 15988462

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one (CID 135923694) is 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one is CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is OCSOPGWXKAJFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O/c1-23(2,3)22-27-20-17(21(29)28-22)12-16(13-8-10-14(24)11-9-13)19(26-20)15-6-4-5-7-18(15)25/h4-12H,1-3H3,(H,26,27,28,29).
What are the key properties of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 424.33 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135923694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).