2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine

C24H21Cl2N3O — CID 25096565

IUPAC2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine
SMILESCOc1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C24H21Cl2N3O/c1-24(2,3)23-28-21-18(22(29-23)30-4)13-17(14-9-11-15(25)12-10-14)20(27-21)16-7-5-6-8-19(16)26/h5-13H,1-4H3
InChIKeyJSMOMDVBSOQGAN-UHFFFAOYSA-N
MW438.36 g/mol
LogP6.97
Rot. Bonds3

About 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine

2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine (PubChem CID 25096565) has the molecular formula C24H21Cl2N3O and a molecular weight of 438.36 g/mol. Its IUPAC name is 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine
PubChem CID25096565
Molecular FormulaC24H21Cl2N3O
Molecular Weight438.36 g/mol
Exact Mass437.11
IUPAC Name2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine
SMILESCOc1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C24H21Cl2N3O/c1-24(2,3)23-28-21-18(22(29-23)30-4)13-17(14-9-11-15(25)12-10-14)20(27-21)16-7-5-6-8-19(16)26/h5-13H,1-4H3
InChIKeyJSMOMDVBSOQGAN-UHFFFAOYSA-N
XLogP6.97
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.36
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine?
The IUPAC name of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine (CID 25096565) is 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine.
What is the SMILES notation for 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine?
The canonical SMILES for 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine is COc1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine?
The InChIKey is JSMOMDVBSOQGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O/c1-24(2,3)23-28-21-18(22(29-23)30-4)13-17(14-9-11-15(25)12-10-14)20(27-21)16-7-5-6-8-19(16)26/h5-13H,1-4H3.
What are the key properties of 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine?
2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine has a molecular weight of 438.36 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-methoxypyrido[2,3-d]pyrimidine is sourced from PubChem (CID 25096565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).