2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide

C20H16F2N6O2 — CID 53201281

IUPAC2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1cc2nn(CC(=O)Nc3ccccc3F)c(=O)n2c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H16F2N6O2/c1-12-10-17-26-27(11-18(29)25-16-5-3-2-4-15(16)22)20(30)28(17)19(23-12)24-14-8-6-13(21)7-9-14/h2-10H,11H2,1H3,(H,23,24)(H,25,29)
InChIKeyPDOIJLASFXGTKL-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.86
Rot. Bonds5

About 2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide

2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 53201281) has the molecular formula C20H16F2N6O2 and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide
PubChem CID53201281
Molecular FormulaC20H16F2N6O2
Molecular Weight410.38 g/mol
Exact Mass410.13
IUPAC Name2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1cc2nn(CC(=O)Nc3ccccc3F)c(=O)n2c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H16F2N6O2/c1-12-10-17-26-27(11-18(29)25-16-5-3-2-4-15(16)22)20(30)28(17)19(23-12)24-14-8-6-13(21)7-9-14/h2-10H,11H2,1H3,(H,23,24)(H,25,29)
InChIKeyPDOIJLASFXGTKL-UHFFFAOYSA-N
XLogP2.86
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide
CID 53201254
N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53201350
N-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 95920712
N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53201275
N-(4-chlorophenyl)-2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53201331
N-(2-fluorophenyl)-2-(5-methyl-3-oxo-7-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 53156717
2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide
CID 53201327
2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 95920861
2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53201351
2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 95920845
2-(2,4-dimethyl-6-oxopyrimidin-1-yl)-N-(2-fluorophenyl)acetamide
CID 7748871
N-(4-fluoro-2-methylphenyl)-2-(5-methyl-3-oxo-7-pyridin-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 53156805

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide (CID 53201281) is 2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide is Cc1cc2nn(CC(=O)Nc3ccccc3F)c(=O)n2c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is PDOIJLASFXGTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O2/c1-12-10-17-26-27(11-18(29)25-16-5-3-2-4-15(16)22)20(30)28(17)19(23-12)24-14-8-6-13(21)7-9-14/h2-10H,11H2,1H3,(H,23,24)(H,25,29).
What are the key properties of 2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide?
2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 410.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 53201281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).