6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide

C18H20BrClFN5O2 — CID 89180321

IUPAC6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide
SMILESCNCCONC(=O)c1cc2c(ncn2C)c(F)c1NC1=CCC(Br)C=C1Cl
InChIInChI=1S/C18H20BrClFN5O2/c1-22-5-6-28-25-18(27)11-8-14-17(23-9-26(14)2)15(21)16(11)24-13-4-3-10(19)7-12(13)20/h4,7-10,22,24H,3,5-6H2,1-2H3,(H,25,27)
InChIKeyZTILUBWIPCWVLW-UHFFFAOYSA-N
MW472.75 g/mol
LogP3.18
Rot. Bonds7

About 6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide

6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide (PubChem CID 89180321) has the molecular formula C18H20BrClFN5O2 and a molecular weight of 472.75 g/mol. Its IUPAC name is 6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide
PubChem CID89180321
Molecular FormulaC18H20BrClFN5O2
Molecular Weight472.75 g/mol
Exact Mass471.05
IUPAC Name6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide
SMILESCNCCONC(=O)c1cc2c(ncn2C)c(F)c1NC1=CCC(Br)C=C1Cl
InChIInChI=1S/C18H20BrClFN5O2/c1-22-5-6-28-25-18(27)11-8-14-17(23-9-26(14)2)15(21)16(11)24-13-4-3-10(19)7-12(13)20/h4,7-10,22,24H,3,5-6H2,1-2H3,(H,25,27)
InChIKeyZTILUBWIPCWVLW-UHFFFAOYSA-N
XLogP3.18
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.75
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide?
The IUPAC name of 6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide (CID 89180321) is 6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide.
What is the SMILES notation for 6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide?
The canonical SMILES for 6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide is CNCCONC(=O)c1cc2c(ncn2C)c(F)c1NC1=CCC(Br)C=C1Cl.
What is the InChIKey of 6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide?
The InChIKey is ZTILUBWIPCWVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClFN5O2/c1-22-5-6-28-25-18(27)11-8-14-17(23-9-26(14)2)15(21)16(11)24-13-4-3-10(19)7-12(13)20/h4,7-10,22,24H,3,5-6H2,1-2H3,(H,25,27).
What are the key properties of 6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide?
6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide has a molecular weight of 472.75 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide is sourced from PubChem (CID 89180321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).