[2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C19H21N5O3 — CID 4782528

IUPAC[2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2c(C)nc3ncnn3c2C)cc1
InChIInChI=1S/C19H21N5O3/c1-12-4-6-15(7-5-12)23-17(25)10-27-18(26)9-8-16-13(2)22-19-20-11-21-24(19)14(16)3/h4-7,11H,8-10H2,1-3H3,(H,23,25)
InChIKeyRYMSGWJKGLQVSU-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.16
Rot. Bonds6

About [2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 4782528) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID4782528
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2c(C)nc3ncnn3c2C)cc1
InChIInChI=1S/C19H21N5O3/c1-12-4-6-15(7-5-12)23-17(25)10-27-18(26)9-8-16-13(2)22-19-20-11-21-24(19)14(16)3/h4-7,11H,8-10H2,1-3H3,(H,23,25)
InChIKeyRYMSGWJKGLQVSU-UHFFFAOYSA-N
XLogP2.16
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 4782528) is [2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1ccc(NC(=O)COC(=O)CCc2c(C)nc3ncnn3c2C)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is RYMSGWJKGLQVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-12-4-6-15(7-5-12)23-17(25)10-27-18(26)9-8-16-13(2)22-19-20-11-21-24(19)14(16)3/h4-7,11H,8-10H2,1-3H3,(H,23,25).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 367.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 4782528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).