2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine

C20H17ClFN5O — CID 129223471

IUPAC2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3ccc(Cl)cn3)c(F)c2)nc2ccc(N)cc21
InChIInChI=1S/C20H17ClFN5O/c1-27-17-9-14(23)4-5-16(17)26-20(27)25-10-12-2-6-18(15(22)8-12)28-19-7-3-13(21)11-24-19/h2-9,11H,10,23H2,1H3,(H,25,26)
InChIKeyIKJNJHWKRXXLCM-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.75
Rot. Bonds5

About 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine

2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine (PubChem CID 129223471) has the molecular formula C20H17ClFN5O and a molecular weight of 397.84 g/mol. Its IUPAC name is 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine
PubChem CID129223471
Molecular FormulaC20H17ClFN5O
Molecular Weight397.84 g/mol
Exact Mass397.11
IUPAC Name2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3ccc(Cl)cn3)c(F)c2)nc2ccc(N)cc21
InChIInChI=1S/C20H17ClFN5O/c1-27-17-9-14(23)4-5-16(17)26-20(27)25-10-12-2-6-18(15(22)8-12)28-19-7-3-13(21)11-24-19/h2-9,11H,10,23H2,1H3,(H,25,26)
InChIKeyIKJNJHWKRXXLCM-UHFFFAOYSA-N
XLogP4.75
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
The IUPAC name of 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine (CID 129223471) is 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine is Cn1c(NCc2ccc(Oc3ccc(Cl)cn3)c(F)c2)nc2ccc(N)cc21.
What is the InChIKey of 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
The InChIKey is IKJNJHWKRXXLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O/c1-27-17-9-14(23)4-5-16(17)26-20(27)25-10-12-2-6-18(15(22)8-12)28-19-7-3-13(21)11-24-19/h2-9,11H,10,23H2,1H3,(H,25,26).
What are the key properties of 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine has a molecular weight of 397.84 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]-3-fluorophenyl]methyl]-3-methylbenzimidazole-2,5-diamine is sourced from PubChem (CID 129223471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).