2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide

C21H19FN6O2 — CID 136816285

IUPAC2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
SMILESCc1nc(CC(NC(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc(=O)[nH]1
InChIInChI=1S/C21H19FN6O2/c1-13-23-16(11-20(29)24-13)10-18(14-6-8-15(22)9-7-14)25-21(30)12-28-19-5-3-2-4-17(19)26-27-28/h2-9,11,18H,10,12H2,1H3,(H,25,30)(H,23,24,29)
InChIKeyYBMDPEFOASHJBP-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.06
Rot. Bonds6

About 2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide

2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide (PubChem CID 136816285) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
PubChem CID136816285
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
SMILESCc1nc(CC(NC(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc(=O)[nH]1
InChIInChI=1S/C21H19FN6O2/c1-13-23-16(11-20(29)24-13)10-18(14-6-8-15(22)9-7-14)25-21(30)12-28-19-5-3-2-4-17(19)26-27-28/h2-9,11,18H,10,12H2,1H3,(H,25,30)(H,23,24,29)
InChIKeyYBMDPEFOASHJBP-UHFFFAOYSA-N
XLogP2.06
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide (CID 136816285) is 2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide is Cc1nc(CC(NC(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc(=O)[nH]1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide?
The InChIKey is YBMDPEFOASHJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-13-23-16(11-20(29)24-13)10-18(14-6-8-15(22)9-7-14)25-21(30)12-28-19-5-3-2-4-17(19)26-27-28/h2-9,11,18H,10,12H2,1H3,(H,25,30)(H,23,24,29).
What are the key properties of 2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide?
2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide has a molecular weight of 406.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide is sourced from PubChem (CID 136816285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).