[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate

C20H20FN5O4 — CID 55317337

IUPAC[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)COc2cccc(F)c2)n1
InChIInChI=1S/C20H20FN5O4/c1-12-7-13(2)23-20(22-12)26-17(8-14(3)25-26)24-18(27)10-30-19(28)11-29-16-6-4-5-15(21)9-16/h4-9H,10-11H2,1-3H3,(H,24,27)
InChIKeyIAZBOCOXRWVUGT-UHFFFAOYSA-N
MW413.41 g/mol
LogP2.29
Rot. Bonds7

About [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate

[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate (PubChem CID 55317337) has the molecular formula C20H20FN5O4 and a molecular weight of 413.41 g/mol. Its IUPAC name is [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
PubChem CID55317337
Molecular FormulaC20H20FN5O4
Molecular Weight413.41 g/mol
Exact Mass413.15
IUPAC Name[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)COc2cccc(F)c2)n1
InChIInChI=1S/C20H20FN5O4/c1-12-7-13(2)23-20(22-12)26-17(8-14(3)25-26)24-18(27)10-30-19(28)11-29-16-6-4-5-15(21)9-16/h4-9H,10-11H2,1-3H3,(H,24,27)
InChIKeyIAZBOCOXRWVUGT-UHFFFAOYSA-N
XLogP2.29
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate with MolForge

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Related Compounds

N-(5-methyl-2-phenyl-3-pyrazolyl)-2-phenoxyacetamide
CID 2310735
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N'-(2-phenoxyacetyl)acetohydrazide
CID 8057131
N-(1-(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)-2-(2-fluorophenoxy)acetamide
CID 135551724
[2-[(5-Methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16367550
[1-(2-Methoxyanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 24980626
2-(4-Fluorophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2410779
methyl 4-(3-{[(4-fluorophenoxy)acetyl]amino}-5-methyl-1H-pyrazol-1-yl)butanoate
CID 5303480
ethyl (3-{[(4-fluorophenoxy)acetyl]amino}-5-methyl-1H-pyrazol-1-yl)acetate
CID 6458205
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-ethoxyphenyl)acetamide
CID 6473417
N-(1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)-2-(2-fluorophenoxy)acetamide
CID 135753117
2-(4-methoxyphenoxy)-N-(3-methyl-1-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl)acetamide
CID 135753261
2-(4-fluorophenoxy)-N-(3-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl)acetamide
CID 135752961

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The IUPAC name of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate (CID 55317337) is [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate.
What is the SMILES notation for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The canonical SMILES for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate is Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)COc2cccc(F)c2)n1.
What is the InChIKey of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The InChIKey is IAZBOCOXRWVUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4/c1-12-7-13(2)23-20(22-12)26-17(8-14(3)25-26)24-18(27)10-30-19(28)11-29-16-6-4-5-15(21)9-16/h4-9H,10-11H2,1-3H3,(H,24,27).
What are the key properties of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate has a molecular weight of 413.41 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate is sourced from PubChem (CID 55317337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).