2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole

C19H18IN5 — CID 118612243

IUPAC2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(-c2cncc(Cn3ccnc3)c2)nc2ccc(I)cc21
InChIInChI=1S/C19H18IN5/c1-13(2)25-18-8-16(20)3-4-17(18)23-19(25)15-7-14(9-22-10-15)11-24-6-5-21-12-24/h3-10,12-13H,11H2,1-2H3
InChIKeyRTFAQUCQXVRDQC-UHFFFAOYSA-N
MW443.29 g/mol
LogP4.53
Rot. Bonds4

About 2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole

2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole (PubChem CID 118612243) has the molecular formula C19H18IN5 and a molecular weight of 443.29 g/mol. Its IUPAC name is 2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole
PubChem CID118612243
Molecular FormulaC19H18IN5
Molecular Weight443.29 g/mol
Exact Mass443.06
IUPAC Name2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(-c2cncc(Cn3ccnc3)c2)nc2ccc(I)cc21
InChIInChI=1S/C19H18IN5/c1-13(2)25-18-8-16(20)3-4-17(18)23-19(25)15-7-14(9-22-10-15)11-24-6-5-21-12-24/h3-10,12-13H,11H2,1-2H3
InChIKeyRTFAQUCQXVRDQC-UHFFFAOYSA-N
XLogP4.53
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole (CID 118612243) is 2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole is CC(C)n1c(-c2cncc(Cn3ccnc3)c2)nc2ccc(I)cc21.
What is the InChIKey of 2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole?
The InChIKey is RTFAQUCQXVRDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN5/c1-13(2)25-18-8-16(20)3-4-17(18)23-19(25)15-7-14(9-22-10-15)11-24-6-5-21-12-24/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole?
2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole has a molecular weight of 443.29 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-6-iodo-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 118612243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).