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

C23H23FN6O2 — CID 95920712

IUPACN-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)Cn1nc2cc(C)nc(Nc3ccc(F)cc3)n2c1=O
InChIInChI=1S/C23H23FN6O2/c1-3-28(14-17-7-5-4-6-8-17)21(31)15-29-23(32)30-20(27-29)13-16(2)25-22(30)26-19-11-9-18(24)10-12-19/h4-13H,3,14-15H2,1-2H3,(H,25,26)
InChIKeyIMQWBEHTAJTGRM-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.13
Rot. Bonds7

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

N-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 95920712) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
PubChem CID95920712
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC NameN-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)Cn1nc2cc(C)nc(Nc3ccc(F)cc3)n2c1=O
InChIInChI=1S/C23H23FN6O2/c1-3-28(14-17-7-5-4-6-8-17)21(31)15-29-23(32)30-20(27-29)13-16(2)25-22(30)26-19-11-9-18(24)10-12-19/h4-13H,3,14-15H2,1-2H3,(H,25,26)
InChIKeyIMQWBEHTAJTGRM-UHFFFAOYSA-N
XLogP3.13
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
The IUPAC name of 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) is N-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is CCN(Cc1ccccc1)C(=O)Cn1nc2cc(C)nc(Nc3ccc(F)cc3)n2c1=O.
What is the InChIKey of N-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
The InChIKey is IMQWBEHTAJTGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-3-28(14-17-7-5-4-6-8-17)21(31)15-29-23(32)30-20(27-29)13-16(2)25-22(30)26-19-11-9-18(24)10-12-19/h4-13H,3,14-15H2,1-2H3,(H,25,26).
What are the key properties of N-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
N-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 434.48 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 95920712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).