[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone

C25H26N6O — CID 46098328

IUPAC[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)cc1
InChIInChI=1S/C25H26N6O/c1-18-8-10-21(11-9-18)24(32)30-14-12-29(13-15-30)23-22(16-20-6-4-3-5-7-20)19(2)28-25-26-17-27-31(23)25/h3-11,17H,12-16H2,1-2H3
InChIKeyMPBAGXWRBYZXNY-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.29
Rot. Bonds4

About [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone

[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 46098328) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID46098328
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)cc1
InChIInChI=1S/C25H26N6O/c1-18-8-10-21(11-9-18)24(32)30-14-12-29(13-15-30)23-22(16-20-6-4-3-5-7-20)19(2)28-25-26-17-27-31(23)25/h3-11,17H,12-16H2,1-2H3
InChIKeyMPBAGXWRBYZXNY-UHFFFAOYSA-N
XLogP3.29
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 46098231
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 3574687
1-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-methylbut-2-en-1-one
CID 46098334
ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate
CID 46098232
2-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanol
CID 6472403
6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098763
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
6-benzyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762020
6-benzyl-7-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762019
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098790
N-(3-acetylphenyl)-1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
CID 3227330

Frequently Asked Questions

What is the IUPAC name of [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone (CID 46098328) is [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)cc1.
What is the InChIKey of [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is MPBAGXWRBYZXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-18-8-10-21(11-9-18)24(32)30-14-12-29(13-15-30)23-22(16-20-6-4-3-5-7-20)19(2)28-25-26-17-27-31(23)25/h3-11,17H,12-16H2,1-2H3.
What are the key properties of [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone?
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 426.52 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 46098328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).