tert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate

C17H17ClN4O3 — CID 86607781

IUPACtert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)n(-c2cc(Cl)ncn2)c2ccccc21
InChIInChI=1S/C17H17ClN4O3/c1-17(2,3)25-15(23)9-21-11-6-4-5-7-12(11)22(16(21)24)14-8-13(18)19-10-20-14/h4-8,10H,9H2,1-3H3
InChIKeyZIXYQCBNYRRPDB-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.58
Rot. Bonds3

About tert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate

tert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate (PubChem CID 86607781) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is tert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate
PubChem CID86607781
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Nametert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)n(-c2cc(Cl)ncn2)c2ccccc21
InChIInChI=1S/C17H17ClN4O3/c1-17(2,3)25-15(23)9-21-11-6-4-5-7-12(11)22(16(21)24)14-8-13(18)19-10-20-14/h4-8,10H,9H2,1-3H3
InChIKeyZIXYQCBNYRRPDB-UHFFFAOYSA-N
XLogP2.58
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate (CID 86607781) is tert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(=O)n(-c2cc(Cl)ncn2)c2ccccc21.
What is the InChIKey of tert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate?
The InChIKey is ZIXYQCBNYRRPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-17(2,3)25-15(23)9-21-11-6-4-5-7-12(11)22(16(21)24)14-8-13(18)19-10-20-14/h4-8,10H,9H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate?
tert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate has a molecular weight of 360.80 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate is sourced from PubChem (CID 86607781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).