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

C20H23N5O3 — CID 4782538

IUPAC[2-(3,4-dimethylanilino)-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)cc1C
InChIInChI=1S/C20H23N5O3/c1-12-5-6-16(9-13(12)2)24-18(26)10-28-19(27)8-7-17-14(3)23-20-21-11-22-25(20)15(17)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,24,26)
InChIKeyKTVJZZDBABXCNG-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.47
Rot. Bonds6

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

[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 4782538) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID4782538
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[2-(3,4-dimethylanilino)-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)cc1C
InChIInChI=1S/C20H23N5O3/c1-12-5-6-16(9-13(12)2)24-18(26)10-28-19(27)8-7-17-14(3)23-20-21-11-22-25(20)15(17)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,24,26)
InChIKeyKTVJZZDBABXCNG-UHFFFAOYSA-N
XLogP2.47
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 4782538) is [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-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)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is KTVJZZDBABXCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-12-5-6-16(9-13(12)2)24-18(26)10-28-19(27)8-7-17-14(3)23-20-21-11-22-25(20)15(17)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,24,26).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 381.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 4782538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).