5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

C21H18N6 — CID 118525778

IUPAC5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(-c3ccc4nc(-c5ccccc5)n(C)c4c3)nc2n1
InChIInChI=1S/C21H18N6/c1-13-11-14(2)27-21(22-13)24-19(25-27)16-9-10-17-18(12-16)26(3)20(23-17)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyDVODXTQTLQUZGR-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.96
Rot. Bonds2

About 5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 118525778) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID118525778
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(-c3ccc4nc(-c5ccccc5)n(C)c4c3)nc2n1
InChIInChI=1S/C21H18N6/c1-13-11-14(2)27-21(22-13)24-19(25-27)16-9-10-17-18(12-16)26(3)20(23-17)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyDVODXTQTLQUZGR-UHFFFAOYSA-N
XLogP3.96
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 118525778) is 5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(-c3ccc4nc(-c5ccccc5)n(C)c4c3)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DVODXTQTLQUZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c1-13-11-14(2)27-21(22-13)24-19(25-27)16-9-10-17-18(12-16)26(3)20(23-17)15-7-5-4-6-8-15/h4-12H,1-3H3.
What are the key properties of 5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 354.42 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-(3-methyl-2-phenylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118525778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).