5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine

C23H20N4O2 — CID 155510971

IUPAC5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1ccc(OC)c(C2C=C(c3cccc4ccccc34)Nc3nncn32)c1
InChIInChI=1S/C23H20N4O2/c1-28-16-10-11-22(29-2)19(12-16)21-13-20(25-23-26-24-14-27(21)23)18-9-5-7-15-6-3-4-8-17(15)18/h3-14,21H,1-2H3,(H,25,26)
InChIKeyYGEHCALDWKPUNI-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.50
Rot. Bonds4

About 5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine

5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 155510971) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID155510971
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1ccc(OC)c(C2C=C(c3cccc4ccccc34)Nc3nncn32)c1
InChIInChI=1S/C23H20N4O2/c1-28-16-10-11-22(29-2)19(12-16)21-13-20(25-23-26-24-14-27(21)23)18-9-5-7-15-6-3-4-8-17(15)18/h3-14,21H,1-2H3,(H,25,26)
InChIKeyYGEHCALDWKPUNI-UHFFFAOYSA-N
XLogP4.50
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine (CID 155510971) is 5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine is COc1ccc(OC)c(C2C=C(c3cccc4ccccc34)Nc3nncn32)c1.
What is the InChIKey of 5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is YGEHCALDWKPUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-28-16-10-11-22(29-2)19(12-16)21-13-20(25-23-26-24-14-27(21)23)18-9-5-7-15-6-3-4-8-17(15)18/h3-14,21H,1-2H3,(H,25,26).
What are the key properties of 5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 384.44 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethoxyphenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 155510971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).