methyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate

C21H16Cl2N6O4 — CID 58905694

IUPACmethyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(Cl)ccc4Cl)cn3)cc2[nH]1
InChIInChI=1S/C21H16Cl2N6O4/c1-32-21(31)29-19-26-15-6-4-13(9-17(15)27-19)33-18-7-3-12(10-24-18)25-20(30)28-16-8-11(22)2-5-14(16)23/h2-10H,1H3,(H2,25,28,30)(H2,26,27,29,31)
InChIKeyCAPIGIKZVLSJSH-UHFFFAOYSA-N
MW487.30 g/mol
LogP5.88
Rot. Bonds5

About methyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate (PubChem CID 58905694) has the molecular formula C21H16Cl2N6O4 and a molecular weight of 487.30 g/mol. Its IUPAC name is methyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate
PubChem CID58905694
Molecular FormulaC21H16Cl2N6O4
Molecular Weight487.30 g/mol
Exact Mass486.06
IUPAC Namemethyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(Cl)ccc4Cl)cn3)cc2[nH]1
InChIInChI=1S/C21H16Cl2N6O4/c1-32-21(31)29-19-26-15-6-4-13(9-17(15)27-19)33-18-7-3-12(10-24-18)25-20(30)28-16-8-11(22)2-5-14(16)23/h2-10H,1H3,(H2,25,28,30)(H2,26,27,29,31)
InChIKeyCAPIGIKZVLSJSH-UHFFFAOYSA-N
XLogP5.88
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.30
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate (CID 58905694) is methyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(Cl)ccc4Cl)cn3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is CAPIGIKZVLSJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6O4/c1-32-21(31)29-19-26-15-6-4-13(9-17(15)27-19)33-18-7-3-12(10-24-18)25-20(30)28-16-8-11(22)2-5-14(16)23/h2-10H,1H3,(H2,25,28,30)(H2,26,27,29,31).
What are the key properties of methyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 487.30 g/mol, XLogP of 5.88, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[[5-[(2,5-dichlorophenyl)carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 58905694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).