5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H20N6O3 — CID 98289924

IUPAC5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)nc2nc[nH]n12
InChIInChI=1S/C18H20N6O3/c25-17-7-14(22-18-19-10-20-24(17)18)9-23-5-1-2-13(8-23)21-12-3-4-15-16(6-12)27-11-26-15/h3-4,6-7,10,13,21H,1-2,5,8-9,11H2,(H,19,20,22)/t13-/m1/s1
InChIKeyASVKFRLAQMXALY-CYBMUJFWSA-N
MW368.40 g/mol
LogP1.22
Rot. Bonds4

About 5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 98289924) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID98289924
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)nc2nc[nH]n12
InChIInChI=1S/C18H20N6O3/c25-17-7-14(22-18-19-10-20-24(17)18)9-23-5-1-2-13(8-23)21-12-3-4-15-16(6-12)27-11-26-15/h3-4,6-7,10,13,21H,1-2,5,8-9,11H2,(H,19,20,22)/t13-/m1/s1
InChIKeyASVKFRLAQMXALY-CYBMUJFWSA-N
XLogP1.22
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 62022341
5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 106672454
(3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine
CID 42521884
N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine
CID 65072696
(3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
CID 95730315
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25289632
5-chloro-4-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 42526335
5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 45208052
1-(2-adamantyl)-N-(1,3-benzodioxol-5-yl)piperidin-3-amine
CID 45230693
1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42517146
6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68591678
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
CID 95716597

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 98289924) is 5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CN2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)nc2nc[nH]n12.
What is the InChIKey of 5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ASVKFRLAQMXALY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N6O3/c25-17-7-14(22-18-19-10-20-24(17)18)9-23-5-1-2-13(8-23)21-12-3-4-15-16(6-12)27-11-26-15/h3-4,6-7,10,13,21H,1-2,5,8-9,11H2,(H,19,20,22)/t13-/m1/s1.
What are the key properties of 5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 368.40 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98289924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).