4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine

C14H16N8 — CID 66499235

IUPAC4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCc1nc2nnc(-c3ccnc(N4CCCC4)n3)c(C)n2n1
InChIInChI=1S/C14H16N8/c1-9-12(18-19-14-16-10(2)20-22(9)14)11-5-6-15-13(17-11)21-7-3-4-8-21/h5-6H,3-4,7-8H2,1-2H3
InChIKeyJCAWVEVKHKRMDZ-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.19
Rot. Bonds2

About 4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine

4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine (PubChem CID 66499235) has the molecular formula C14H16N8 and a molecular weight of 296.34 g/mol. Its IUPAC name is 4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine.

Molecular Properties

Compound Name4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine
PubChem CID66499235
Molecular FormulaC14H16N8
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCc1nc2nnc(-c3ccnc(N4CCCC4)n3)c(C)n2n1
InChIInChI=1S/C14H16N8/c1-9-12(18-19-14-16-10(2)20-22(9)14)11-5-6-15-13(17-11)21-7-3-4-8-21/h5-6H,3-4,7-8H2,1-2H3
InChIKeyJCAWVEVKHKRMDZ-UHFFFAOYSA-N
XLogP1.19
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4,7-dimethyl-3-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66498881
7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499540
6-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 50741270
3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499272
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499065
3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499036
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66498872
3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499068
3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499104
4-(4-methylphenyl)-2-piperidin-1-ylpyrimidine
CID 51371027
2-[[7-methyl-6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 50741207
ethane;4-methyl-2-pyrrolidin-1-ylpyrimidine
CID 178079017

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The IUPAC name of 4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine (CID 66499235) is 4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine.
What is the SMILES notation for 4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The canonical SMILES for 4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine is Cc1nc2nnc(-c3ccnc(N4CCCC4)n3)c(C)n2n1.
What is the InChIKey of 4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The InChIKey is JCAWVEVKHKRMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8/c1-9-12(18-19-14-16-10(2)20-22(9)14)11-5-6-15-13(17-11)21-7-3-4-8-21/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine has a molecular weight of 296.34 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine is sourced from PubChem (CID 66499235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).