3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide

C21H25N5O2 — CID 50963931

IUPAC3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1cccc(OC)c1)C(=O)CCc1c(C)nc2ncnn2c1C
InChIInChI=1S/C21H25N5O2/c1-5-11-25(13-17-7-6-8-18(12-17)28-4)20(27)10-9-19-15(2)24-21-22-14-23-26(21)16(19)3/h5-8,12,14H,1,9-11,13H2,2-4H3
InChIKeyYCMJDRLIBAKURW-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.90
Rot. Bonds8

About 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide (PubChem CID 50963931) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide
PubChem CID50963931
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1cccc(OC)c1)C(=O)CCc1c(C)nc2ncnn2c1C
InChIInChI=1S/C21H25N5O2/c1-5-11-25(13-17-7-6-8-18(12-17)28-4)20(27)10-9-19-15(2)24-21-22-14-23-26(21)16(19)3/h5-8,12,14H,1,9-11,13H2,2-4H3
InChIKeyYCMJDRLIBAKURW-UHFFFAOYSA-N
XLogP2.90
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide
CID 18113388
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 39757211
2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl-(2-methoxyethyl)amino]acetic acid
CID 119189736
N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide
CID 60599963
N-benzyl-N-(1-cyclopropylethyl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 55557536
N-cyclopropyl-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 32589926
ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate
CID 3235921
2-(4-methoxyphenoxy)ethyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819285
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide
CID 50981672
N-[(3-methoxyphenyl)methyl]-1-methyl-N-prop-2-enylazepane-2-carboxamide
CID 46996249
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(3-fluorophenoxy)phenyl]propanamide
CID 60557251
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8817908

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-methoxyphenyl)methyl]-N-prop-2-enylpropanamide?
The IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide (CID 50963931) is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide?
The canonical SMILES for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide is C=CCN(Cc1cccc(OC)c1)C(=O)CCc1c(C)nc2ncnn2c1C.
What is the InChIKey of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide?
The InChIKey is YCMJDRLIBAKURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-5-11-25(13-17-7-6-8-18(12-17)28-4)20(27)10-9-19-15(2)24-21-22-14-23-26(21)16(19)3/h5-8,12,14H,1,9-11,13H2,2-4H3.
What are the key properties of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide?
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide has a molecular weight of 379.46 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxyphenyl)methyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 50963931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).