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

C23H23FN6O2 — CID 53201351

IUPAC2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2nc3cc(C)nc(Nc4ccc(C)c(F)c4)n3c2=O)cc1
InChIInChI=1S/C23H23FN6O2/c1-14-4-7-17(8-5-14)12-25-21(31)13-29-23(32)30-20(28-29)10-16(3)26-22(30)27-18-9-6-15(2)19(24)11-18/h4-11H,12-13H2,1-3H3,(H,25,31)(H,26,27)
InChIKeyBDAAKYOYECLBBI-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.02
Rot. Bonds6

About 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

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 (PubChem CID 53201351) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID53201351
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2nc3cc(C)nc(Nc4ccc(C)c(F)c4)n3c2=O)cc1
InChIInChI=1S/C23H23FN6O2/c1-14-4-7-17(8-5-14)12-25-21(31)13-29-23(32)30-20(28-29)10-16(3)26-22(30)27-18-9-6-15(2)19(24)11-18/h4-11H,12-13H2,1-3H3,(H,25,31)(H,26,27)
InChIKeyBDAAKYOYECLBBI-UHFFFAOYSA-N
XLogP3.02
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CNC(=O)Cn2nc3cc(C)nc(Nc4ccc(C)c(F)c4)n3c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is BDAAKYOYECLBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-14-4-7-17(8-5-14)12-25-21(31)13-29-23(32)30-20(28-29)10-16(3)26-22(30)27-18-9-6-15(2)19(24)11-18/h4-11H,12-13H2,1-3H3,(H,25,31)(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 434.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53201351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).