7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C21H20FN5O2 — CID 53201627

IUPAC7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCOc1ccc(Cn2nc3nc(Nc4ccc(F)c(C)c4)cc(C)n3c2=O)cc1
InChIInChI=1S/C21H20FN5O2/c1-13-10-16(6-9-18(13)22)23-19-11-14(2)27-20(24-19)25-26(21(27)28)12-15-4-7-17(29-3)8-5-15/h4-11H,12H2,1-3H3,(H,23,24,25)
InChIKeyMWWCOONNMCCJQY-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.45
Rot. Bonds5

About 7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 53201627) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID53201627
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCOc1ccc(Cn2nc3nc(Nc4ccc(F)c(C)c4)cc(C)n3c2=O)cc1
InChIInChI=1S/C21H20FN5O2/c1-13-10-16(6-9-18(13)22)23-19-11-14(2)27-20(24-19)25-26(21(27)28)12-15-4-7-17(29-3)8-5-15/h4-11H,12H2,1-3H3,(H,23,24,25)
InChIKeyMWWCOONNMCCJQY-UHFFFAOYSA-N
XLogP3.45
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 53201627) is 7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is COc1ccc(Cn2nc3nc(Nc4ccc(F)c(C)c4)cc(C)n3c2=O)cc1.
What is the InChIKey of 7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is MWWCOONNMCCJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-13-10-16(6-9-18(13)22)23-19-11-14(2)27-20(24-19)25-26(21(27)28)12-15-4-7-17(29-3)8-5-15/h4-11H,12H2,1-3H3,(H,23,24,25).
What are the key properties of 7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 393.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 53201627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).