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

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

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(2-methylindol-1-yl)propanamide
CID 136860537
2-(benzotriazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 8025586
N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]pyridine-2-carboxamide
CID 136816281
N-[(1R)-1-(4-chlorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(1-ethylindol-3-yl)acetamide
CID 136735112
N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide
CID 136816284
2-(3-methoxyphenyl)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]acetamide
CID 136816310
4-ethyl-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]thiadiazole-5-carboxamide
CID 136907963
N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(2,4,6-trimethyl-1H-indol-3-yl)acetamide
CID 136816292
N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(2,4,6-trimethyl-1H-indol-3-yl)acetamide
CID 136850437
2-(3-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]acetamide
CID 136891445
methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate
CID 51532512
2-(2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]acetamide
CID 136891448

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).