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

C19H19N5O4 — CID 9116347

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CCc1c(C)nc3ncnn3c1C)OCO2
InChIInChI=1S/C19H19N5O4/c1-10-13(11(2)24-19(22-10)20-8-21-24)4-5-18(26)23-15-7-17-16(27-9-28-17)6-14(15)12(3)25/h6-8H,4-5,9H2,1-3H3,(H,23,26)
InChIKeyLUJWQXBQGWPXKE-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.24
Rot. Bonds5

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

N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 9116347) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID9116347
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CCc1c(C)nc3ncnn3c1C)OCO2
InChIInChI=1S/C19H19N5O4/c1-10-13(11(2)24-19(22-10)20-8-21-24)4-5-18(26)23-15-7-17-16(27-9-28-17)6-14(15)12(3)25/h6-8H,4-5,9H2,1-3H3,(H,23,26)
InChIKeyLUJWQXBQGWPXKE-UHFFFAOYSA-N
XLogP2.24
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 9116347) is N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is CC(=O)c1cc2c(cc1NC(=O)CCc1c(C)nc3ncnn3c1C)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is LUJWQXBQGWPXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-10-13(11(2)24-19(22-10)20-8-21-24)4-5-18(26)23-15-7-17-16(27-9-28-17)6-14(15)12(3)25/h6-8H,4-5,9H2,1-3H3,(H,23,26).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 381.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 9116347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).