tert-butyl 1-[4-chloro-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-4-methoxy-1H-benzimidazol-6-yl-carbamate

HCID 86645852

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cc(NC(=O)OC(C)(C)C)cc2c1nc(C(F)F)n2-c1nc(Cl)nc(N2CCOCC2)n1
InChIKey: ZWKMWZCXLJZKFI-UHFFFAOYSA-N
Molecular formula: C21H24ClF2N7O4
Average molar mass: 511.9 g/mol

Names & identifiers

Preferred name: tert-butyl 1-[4-chloro-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-4-methoxy-1H-benzimidazol-6-yl-carbamate
IUPAC: tert-butyl N-[3-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)-2-(difluoromethyl)-7-methoxybenzimidazol-5-yl]carbamate

Names & synonyms

tert-butyl 1-[4-chloro-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-4-methoxy-1H-benzimidazol-6-yl-carbamateSCHEMBL949619

Database identifiers

PubChem CID: 86645852

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 117 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 11
Rotatable bonds: 7
Heavy atoms: 35
Formal charge: 0
Complexity: 730

Related reactions

13 records

New reaction record

HRID 86675As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 450201As reactantuspto-grants-2013_07

HRID 516303As productuspto-grants-2015_08

HRID 516304As reactantuspto-grants-2015_08

HRID 516397As reactantuspto-grants-2015_08

HRID 958180As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1224659As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1256461As productuspto-grants-2013_06

Compound notes

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