6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C27H32N6O2 — CID 46098567

IUPAC6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(Cc3c(C)cc(C)cc3C)CC2)cc1OC
InChIInChI=1S/C27H32N6O2/c1-18-12-19(2)23(20(3)13-18)16-31-8-10-32(11-9-31)26-22(15-28-27-29-17-30-33(26)27)21-6-7-24(34-4)25(14-21)35-5/h6-7,12-15,17H,8-11,16H2,1-5H3
InChIKeyFYQNPMGWETYTRM-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.06
Rot. Bonds6

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

6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098567) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46098567
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(Cc3c(C)cc(C)cc3C)CC2)cc1OC
InChIInChI=1S/C27H32N6O2/c1-18-12-19(2)23(20(3)13-18)16-31-8-10-32(11-9-31)26-22(15-28-27-29-17-30-33(26)27)21-6-7-24(34-4)25(14-21)35-5/h6-7,12-15,17H,8-11,16H2,1-5H3
InChIKeyFYQNPMGWETYTRM-UHFFFAOYSA-N
XLogP4.06
TPSA68.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098556
6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098692
ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate
CID 46109313
6-(3,4-dimethoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46097536
2-(2,5-dimethoxyphenyl)-1-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone
CID 46098521
7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098616
7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46097588
7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098658
6-(4-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 24720169
7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098701
N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46097535
ethyl 1-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
CID 46097541

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098567) is 6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(-c2cnc3ncnn3c2N2CCN(Cc3c(C)cc(C)cc3C)CC2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FYQNPMGWETYTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-18-12-19(2)23(20(3)13-18)16-31-8-10-32(11-9-31)26-22(15-28-27-29-17-30-33(26)27)21-6-7-24(34-4)25(14-21)35-5/h6-7,12-15,17H,8-11,16H2,1-5H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 472.59 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).