3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide

C25H26N6O4 — CID 55886579

IUPAC3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide
SMILESCOc1ccccc1OCC(=O)Nc1cccc(NC(=O)CCc2c(C)nc3ncnn3c2C)c1
InChIInChI=1S/C25H26N6O4/c1-16-20(17(2)31-25(28-16)26-15-27-31)11-12-23(32)29-18-7-6-8-19(13-18)30-24(33)14-35-22-10-5-4-9-21(22)34-3/h4-10,13,15H,11-12,14H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyIJHOPBVJGPWOGG-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.34
Rot. Bonds9

About 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide (PubChem CID 55886579) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide
PubChem CID55886579
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide
SMILESCOc1ccccc1OCC(=O)Nc1cccc(NC(=O)CCc2c(C)nc3ncnn3c2C)c1
InChIInChI=1S/C25H26N6O4/c1-16-20(17(2)31-25(28-16)26-15-27-31)11-12-23(32)29-18-7-6-8-19(13-18)30-24(33)14-35-22-10-5-4-9-21(22)34-3/h4-10,13,15H,11-12,14H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyIJHOPBVJGPWOGG-UHFFFAOYSA-N
XLogP3.34
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N'-[2-(2-chlorophenoxy)acetyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanehydrazide
CID 9427887
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-phenylphenyl)propanamide
CID 9404077
N-[3-(azepan-1-ylmethyl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 46957614
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenoxyphenyl)propanamide
CID 33251166
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-hydroxyphenyl)propanamide
CID 51284456
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(3-fluorophenoxy)phenyl]propanamide
CID 60557251
N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]-3-(4-methylphenyl)propanamide
CID 60535941
N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide
CID 46541559
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 134028846
3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid
CID 119252587
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 47064558
methyl 2-[[2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781435

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide?
The IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide (CID 55886579) is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide.
What is the SMILES notation for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide?
The canonical SMILES for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide is COc1ccccc1OCC(=O)Nc1cccc(NC(=O)CCc2c(C)nc3ncnn3c2C)c1.
What is the InChIKey of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide?
The InChIKey is IJHOPBVJGPWOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-16-20(17(2)31-25(28-16)26-15-27-31)11-12-23(32)29-18-7-6-8-19(13-18)30-24(33)14-35-22-10-5-4-9-21(22)34-3/h4-10,13,15H,11-12,14H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide?
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide has a molecular weight of 474.52 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 55886579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).