2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H23N7O — CID 166245245

IUPAC2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN(Cc1ccccc1)C1CCN(Cc2cc(=O)n3[nH]c(N)nc3n2)C1
InChIInChI=1S/C18H23N7O/c1-23(10-13-5-3-2-4-6-13)15-7-8-24(12-15)11-14-9-16(26)25-18(20-14)21-17(19)22-25/h2-6,9,15H,7-8,10-12H2,1H3,(H3,19,20,21,22)
InChIKeyYCWIIGWYUAQKTJ-UHFFFAOYSA-N
MW353.43 g/mol
LogP0.71
Rot. Bonds5

About 2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 166245245) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID166245245
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN(Cc1ccccc1)C1CCN(Cc2cc(=O)n3[nH]c(N)nc3n2)C1
InChIInChI=1S/C18H23N7O/c1-23(10-13-5-3-2-4-6-13)15-7-8-24(12-15)11-14-9-16(26)25-18(20-14)21-17(19)22-25/h2-6,9,15H,7-8,10-12H2,1H3,(H3,19,20,21,22)
InChIKeyYCWIIGWYUAQKTJ-UHFFFAOYSA-N
XLogP0.71
TPSA95.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-benzyl-N-methyl-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-amine
CID 51635983
2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 167985421
(3R)-1-benzyl-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
CID 129335856
2-amino-5-[[cyclopentyl-[(2,5-difluorophenyl)methyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 167876004
5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613946
N-benzyl-1-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 754317
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 113282380
2-amino-5-(ethoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 125454397
2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208092
2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613938
2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
CID 146052426
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidin-4-amine
CID 806863

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 166245245) is 2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CN(Cc1ccccc1)C1CCN(Cc2cc(=O)n3[nH]c(N)nc3n2)C1.
What is the InChIKey of 2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YCWIIGWYUAQKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-23(10-13-5-3-2-4-6-13)15-7-8-24(12-15)11-14-9-16(26)25-18(20-14)21-17(19)22-25/h2-6,9,15H,7-8,10-12H2,1H3,(H3,19,20,21,22).
What are the key properties of 2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 353.43 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-[benzyl(methyl)amino]pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 166245245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).