2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide

C13H17N7O3 — CID 110134606

IUPAC2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide
SMILESNC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)c1cnc2[nH]ncn2c1=O
InChIInChI=1S/C13H17N7O3/c14-4-8-2-1-7(3-10(15)21)20(8)12(23)9-5-16-13-18-17-6-19(13)11(9)22/h5-8H,1-4,14H2,(H2,15,21)(H,16,18)/t7-,8+/m1/s1
InChIKeyBFAFDPFTTDNVOP-SFYZADRCSA-N
MW319.33 g/mol
LogP-1.78
Rot. Bonds4

About 2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide

2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide (PubChem CID 110134606) has the molecular formula C13H17N7O3 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide
PubChem CID110134606
Molecular FormulaC13H17N7O3
Molecular Weight319.33 g/mol
Exact Mass319.14
IUPAC Name2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide
SMILESNC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)c1cnc2[nH]ncn2c1=O
InChIInChI=1S/C13H17N7O3/c14-4-8-2-1-7(3-10(15)21)20(8)12(23)9-5-16-13-18-17-6-19(13)11(9)22/h5-8H,1-4,14H2,(H2,15,21)(H,16,18)/t7-,8+/m1/s1
InChIKeyBFAFDPFTTDNVOP-SFYZADRCSA-N
XLogP-1.78
TPSA152.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide with MolForge

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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-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 72838284
N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide
CID 110134605
6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 133133105

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide?
The IUPAC name of 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) is 2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide.
What is the SMILES notation for 2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide?
The canonical SMILES for 2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide is NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)c1cnc2[nH]ncn2c1=O.
What is the InChIKey of 2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide?
The InChIKey is BFAFDPFTTDNVOP-SFYZADRCSA-N. The full InChI is InChI=1S/C13H17N7O3/c14-4-8-2-1-7(3-10(15)21)20(8)12(23)9-5-16-13-18-17-6-19(13)11(9)22/h5-8H,1-4,14H2,(H2,15,21)(H,16,18)/t7-,8+/m1/s1.
What are the key properties of 2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide?
2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide has a molecular weight of 319.33 g/mol, XLogP of -1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 110134606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).