3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride

C21H21ClN4O3 — CID 44532883

IUPAC3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride
SMILESCOc1cc(-c2cnc(N)c(-c3nc4ccccc4[nH]3)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C21H20N4O3.ClH/c1-26-17-9-12(10-18(27-2)19(17)28-3)13-8-14(20(22)23-11-13)21-24-15-6-4-5-7-16(15)25-21;/h4-11H,1-3H3,(H2,22,23)(H,24,25);1H
InChIKeyUTXZWCRAQIEUDX-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.32
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride

3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride (PubChem CID 44532883) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride
PubChem CID44532883
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride
SMILESCOc1cc(-c2cnc(N)c(-c3nc4ccccc4[nH]3)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C21H20N4O3.ClH/c1-26-17-9-12(10-18(27-2)19(17)28-3)13-8-14(20(22)23-11-13)21-24-15-6-4-5-7-16(15)25-21;/h4-11H,1-3H3,(H2,22,23)(H,24,25);1H
InChIKeyUTXZWCRAQIEUDX-UHFFFAOYSA-N
XLogP4.32
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride (CID 44532883) is 3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride is COc1cc(-c2cnc(N)c(-c3nc4ccccc4[nH]3)c2)cc(OC)c1OC.Cl.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride?
The InChIKey is UTXZWCRAQIEUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3.ClH/c1-26-17-9-12(10-18(27-2)19(17)28-3)13-8-14(20(22)23-11-13)21-24-15-6-4-5-7-16(15)25-21;/h4-11H,1-3H3,(H2,22,23)(H,24,25);1H.
What are the key properties of 3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride?
3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride has a molecular weight of 412.88 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyridin-2-amine;hydrochloride is sourced from PubChem (CID 44532883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).