4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole

C14H10N4 — CID 59784983

IUPAC4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole
SMILESCc1cccc2[nH]c(C#Cc3cncnc3)nc12
InChIInChI=1S/C14H10N4/c1-10-3-2-4-12-14(10)18-13(17-12)6-5-11-7-15-9-16-8-11/h2-4,7-9H,1H3,(H,17,18)
InChIKeyCXCGADKRNAASOA-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.06
Rot. Bonds

About 4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole

4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole (PubChem CID 59784983) has the molecular formula C14H10N4 and a molecular weight of 234.26 g/mol. Its IUPAC name is 4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole
PubChem CID59784983
Molecular FormulaC14H10N4
Molecular Weight234.26 g/mol
Exact Mass234.09
IUPAC Name4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole
SMILESCc1cccc2[nH]c(C#Cc3cncnc3)nc12
InChIInChI=1S/C14H10N4/c1-10-3-2-4-12-14(10)18-13(17-12)6-5-11-7-15-9-16-8-11/h2-4,7-9H,1H3,(H,17,18)
InChIKeyCXCGADKRNAASOA-UHFFFAOYSA-N
XLogP2.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole?
The IUPAC name of 4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole (CID 59784983) is 4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole.
What is the SMILES notation for 4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole?
The canonical SMILES for 4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole is Cc1cccc2[nH]c(C#Cc3cncnc3)nc12.
What is the InChIKey of 4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole?
The InChIKey is CXCGADKRNAASOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4/c1-10-3-2-4-12-14(10)18-13(17-12)6-5-11-7-15-9-16-8-11/h2-4,7-9H,1H3,(H,17,18).
What are the key properties of 4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole?
4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole has a molecular weight of 234.26 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-pyrimidin-5-ylethynyl)-1H-benzimidazole is sourced from PubChem (CID 59784983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).