2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine

C21H19ClN6O2 — CID 118859225

IUPAC2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine
SMILESClc1ccc(Oc2ccc(CNc3nc4ccc(NC5COC5)cc4[nH]3)nc2)nc1
InChIInChI=1S/C21H19ClN6O2/c22-13-1-6-20(24-8-13)30-17-4-2-15(23-10-17)9-25-21-27-18-5-3-14(7-19(18)28-21)26-16-11-29-12-16/h1-8,10,16,26H,9,11-12H2,(H2,25,27,28)
InChIKeyOMQZWAIOFZWRRE-UHFFFAOYSA-N
MW422.88 g/mol
LogP4.22
Rot. Bonds7

About 2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine

2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine (PubChem CID 118859225) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine
PubChem CID118859225
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine
SMILESClc1ccc(Oc2ccc(CNc3nc4ccc(NC5COC5)cc4[nH]3)nc2)nc1
InChIInChI=1S/C21H19ClN6O2/c22-13-1-6-20(24-8-13)30-17-4-2-15(23-10-17)9-25-21-27-18-5-3-14(7-19(18)28-21)26-16-11-29-12-16/h1-8,10,16,26H,9,11-12H2,(H2,25,27,28)
InChIKeyOMQZWAIOFZWRRE-UHFFFAOYSA-N
XLogP4.22
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine?
The IUPAC name of 2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine (CID 118859225) is 2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine is Clc1ccc(Oc2ccc(CNc3nc4ccc(NC5COC5)cc4[nH]3)nc2)nc1.
What is the InChIKey of 2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine?
The InChIKey is OMQZWAIOFZWRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c22-13-1-6-20(24-8-13)30-17-4-2-15(23-10-17)9-25-21-27-18-5-3-14(7-19(18)28-21)26-16-11-29-12-16/h1-8,10,16,26H,9,11-12H2,(H2,25,27,28).
What are the key properties of 2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine?
2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine has a molecular weight of 422.88 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-5-N-(oxetan-3-yl)-3H-benzimidazole-2,5-diamine is sourced from PubChem (CID 118859225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).