N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C19H21N5O4 — CID 46979007

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2nc[nH]n2c(=O)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21N5O4/c1-11(13-3-5-15-16(9-13)28-8-7-27-15)22-17(25)6-4-14-12(2)23-19-20-10-21-24(19)18(14)26/h3,5,9-11H,4,6-8H2,1-2H3,(H,22,25)(H,20,21,23)
InChIKeyLSUNRSILMVGUQJ-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.31
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 46979007) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID46979007
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2nc[nH]n2c(=O)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21N5O4/c1-11(13-3-5-15-16(9-13)28-8-7-27-15)22-17(25)6-4-14-12(2)23-19-20-10-21-24(19)18(14)26/h3,5,9-11H,4,6-8H2,1-2H3,(H,22,25)(H,20,21,23)
InChIKeyLSUNRSILMVGUQJ-UHFFFAOYSA-N
XLogP1.31
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,2-diphenylethyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 154857907
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 92613512
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 99866264
N-(1-hydroxy-3-phenylpropan-2-yl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 91641148
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
CID 92614769
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-fluorophenyl)propanamide
CID 94139427
N-(4-methoxyphenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 46255790
3-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 51277981
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 24610247
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 99132994
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 99132993
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 51929338

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 46979007) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1nc2nc[nH]n2c(=O)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is LSUNRSILMVGUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-11(13-3-5-15-16(9-13)28-8-7-27-15)22-17(25)6-4-14-12(2)23-19-20-10-21-24(19)18(14)26/h3,5,9-11H,4,6-8H2,1-2H3,(H,22,25)(H,20,21,23).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 383.41 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 46979007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).