tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate

C24H23Cl2N3O3 — CID 59029370

IUPACtert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate
SMILESCc1nccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(Cl)cccc3Cl)c2)n1
InChIInChI=1S/C24H23Cl2N3O3/c1-15-27-12-11-20(28-15)16-7-5-8-17(13-16)29(14-21(30)32-24(2,3)4)23(31)22-18(25)9-6-10-19(22)26/h5-13H,14H2,1-4H3
InChIKeyINMLOXFUKYNTQZ-UHFFFAOYSA-N
MW472.37 g/mol
LogP5.75
Rot. Bonds5

About tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate

tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate (PubChem CID 59029370) has the molecular formula C24H23Cl2N3O3 and a molecular weight of 472.37 g/mol. Its IUPAC name is tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate
PubChem CID59029370
Molecular FormulaC24H23Cl2N3O3
Molecular Weight472.37 g/mol
Exact Mass471.11
IUPAC Nametert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate
SMILESCc1nccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(Cl)cccc3Cl)c2)n1
InChIInChI=1S/C24H23Cl2N3O3/c1-15-27-12-11-20(28-15)16-7-5-8-17(13-16)29(14-21(30)32-24(2,3)4)23(31)22-18(25)9-6-10-19(22)26/h5-13H,14H2,1-4H3
InChIKeyINMLOXFUKYNTQZ-UHFFFAOYSA-N
XLogP5.75
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate?
The IUPAC name of tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate (CID 59029370) is tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate is Cc1nccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(Cl)cccc3Cl)c2)n1.
What is the InChIKey of tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate?
The InChIKey is INMLOXFUKYNTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O3/c1-15-27-12-11-20(28-15)16-7-5-8-17(13-16)29(14-21(30)32-24(2,3)4)23(31)22-18(25)9-6-10-19(22)26/h5-13H,14H2,1-4H3.
What are the key properties of tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate?
tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate has a molecular weight of 472.37 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate is sourced from PubChem (CID 59029370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).