7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C24H28N6O — CID 50800373

IUPAC7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1c(C)nc2nc(-c3ccco3)nn2c1N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C24H28N6O/c1-5-19-18(4)25-24-26-22(21-10-7-15-31-21)27-30(24)23(19)29-13-11-28(12-14-29)20-9-6-8-16(2)17(20)3/h6-10,15H,5,11-14H2,1-4H3
InChIKeyFFZLTLSBPONPDW-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.20
Rot. Bonds4

About 7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 50800373) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID50800373
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1c(C)nc2nc(-c3ccco3)nn2c1N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C24H28N6O/c1-5-19-18(4)25-24-26-22(21-10-7-15-31-21)27-30(24)23(19)29-13-11-28(12-14-29)20-9-6-8-16(2)17(20)3/h6-10,15H,5,11-14H2,1-4H3
InChIKeyFFZLTLSBPONPDW-UHFFFAOYSA-N
XLogP4.20
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 50800373) is 7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCc1c(C)nc2nc(-c3ccco3)nn2c1N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FFZLTLSBPONPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-5-19-18(4)25-24-26-22(21-10-7-15-31-21)27-30(24)23(19)29-13-11-28(12-14-29)20-9-6-8-16(2)17(20)3/h6-10,15H,5,11-14H2,1-4H3.
What are the key properties of 7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 416.53 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-ethyl-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 50800373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).