6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H18N6O2 — CID 133133105

IUPAC6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC[C@@H]1CN(C(=O)c2cnc3nc[nH]n3c2=O)C[C@H]1N
InChIInChI=1S/C13H18N6O2/c1-2-3-8-5-18(6-10(8)14)11(20)9-4-15-13-16-7-17-19(13)12(9)21/h4,7-8,10H,2-3,5-6,14H2,1H3,(H,15,16,17)/t8-,10-/m1/s1
InChIKeyKNJQOUFOWAWHEE-PSASIEDQSA-N
MW290.33 g/mol
LogP-0.38
Rot. Bonds3

About 6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 133133105) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID133133105
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC[C@@H]1CN(C(=O)c2cnc3nc[nH]n3c2=O)C[C@H]1N
InChIInChI=1S/C13H18N6O2/c1-2-3-8-5-18(6-10(8)14)11(20)9-4-15-13-16-7-17-19(13)12(9)21/h4,7-8,10H,2-3,5-6,14H2,1H3,(H,15,16,17)/t8-,10-/m1/s1
InChIKeyKNJQOUFOWAWHEE-PSASIEDQSA-N
XLogP-0.38
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 56883997
6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 70751483
N-methyl-7-oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 70772271
6-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 70777431
6-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 72838284
6-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 98365832
6-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 98365833
2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide
CID 110134606

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 133133105) is 6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCC[C@@H]1CN(C(=O)c2cnc3nc[nH]n3c2=O)C[C@H]1N.
What is the InChIKey of 6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KNJQOUFOWAWHEE-PSASIEDQSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-2-3-8-5-18(6-10(8)14)11(20)9-4-15-13-16-7-17-19(13)12(9)21/h4,7-8,10H,2-3,5-6,14H2,1H3,(H,15,16,17)/t8-,10-/m1/s1.
What are the key properties of 6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 290.33 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 133133105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).