ethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate

C19H21N5O3 — CID 3240080

IUPACethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2c(C)nc3ncnn3c2C)c1
InChIInChI=1S/C19H21N5O3/c1-4-27-18(26)14-6-5-7-15(10-14)23-17(25)9-8-16-12(2)22-19-20-11-21-24(19)13(16)3/h5-7,10-11H,4,8-9H2,1-3H3,(H,23,25)
InChIKeyPAKSUVSIQCTDJX-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.49
Rot. Bonds6

About ethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate

ethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate (PubChem CID 3240080) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate
PubChem CID3240080
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Nameethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2c(C)nc3ncnn3c2C)c1
InChIInChI=1S/C19H21N5O3/c1-4-27-18(26)14-6-5-7-15(10-14)23-17(25)9-8-16-12(2)22-19-20-11-21-24(19)13(16)3/h5-7,10-11H,4,8-9H2,1-3H3,(H,23,25)
InChIKeyPAKSUVSIQCTDJX-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate (CID 3240080) is ethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCc2c(C)nc3ncnn3c2C)c1.
What is the InChIKey of ethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate?
The InChIKey is PAKSUVSIQCTDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-4-27-18(26)14-6-5-7-15(10-14)23-17(25)9-8-16-12(2)22-19-20-11-21-24(19)13(16)3/h5-7,10-11H,4,8-9H2,1-3H3,(H,23,25).
What are the key properties of ethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate?
ethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate has a molecular weight of 367.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzoate is sourced from PubChem (CID 3240080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).