2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide

C18H19FN6O3 — CID 3241894

IUPAC2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)NCC1CCCO1
InChIInChI=1S/C18H19FN6O3/c19-14-6-2-1-4-12(14)9-25-17-16(22-23-25)18(27)24(11-21-17)10-15(26)20-8-13-5-3-7-28-13/h1-2,4,6,11,13H,3,5,7-10H2,(H,20,26)
InChIKeyYYGNCGJNWRSJNF-UHFFFAOYSA-N
MW386.39 g/mol
LogP0.47
Rot. Bonds6

About 2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3241894) has the molecular formula C18H19FN6O3 and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3241894
Molecular FormulaC18H19FN6O3
Molecular Weight386.39 g/mol
Exact Mass386.15
IUPAC Name2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)NCC1CCCO1
InChIInChI=1S/C18H19FN6O3/c19-14-6-2-1-4-12(14)9-25-17-16(22-23-25)18(27)24(11-21-17)10-15(26)20-8-13-5-3-7-28-13/h1-2,4,6,11,13H,3,5,7-10H2,(H,20,26)
InChIKeyYYGNCGJNWRSJNF-UHFFFAOYSA-N
XLogP0.47
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42109652
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41105866
2-[7-[(2-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98042307
2-[6-[(2-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 53153098
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 939665
2-[5-[(2-fluorophenyl)methoxy]-2-methyl-4-oxo-1-pyridinyl]-N-(oxolan-2-ylmethyl)acetamide
CID 16852776
N-[[(2S)-oxolan-2-yl]methyl]-2-(5-oxo-4-phenyltetrazol-1-yl)acetamide
CID 9379923
1-[(2-fluorophenyl)methyl]-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 91956097
2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46003806
2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7080935
3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135624135
N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030361

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 3241894) is 2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide is O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)NCC1CCCO1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is YYGNCGJNWRSJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O3/c19-14-6-2-1-4-12(14)9-25-17-16(22-23-25)18(27)24(11-21-17)10-15(26)20-8-13-5-3-7-28-13/h1-2,4,6,11,13H,3,5,7-10H2,(H,20,26).
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 386.39 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3241894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).