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

C21H20FN5O2 — CID 95920834

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1ccc(Cn2nc3cc(C)nc(Nc4cccc(C)c4)n3c2=O)cc1F
InChIInChI=1S/C21H20FN5O2/c1-13-5-4-6-16(9-13)24-20-23-14(2)10-19-25-26(21(28)27(19)20)12-15-7-8-18(29-3)17(22)11-15/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyNOWKXDLQGVMIIE-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.45
Rot. Bonds5

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

2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 95920834) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID95920834
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1ccc(Cn2nc3cc(C)nc(Nc4cccc(C)c4)n3c2=O)cc1F
InChIInChI=1S/C21H20FN5O2/c1-13-5-4-6-16(9-13)24-20-23-14(2)10-19-25-26(21(28)27(19)20)12-15-7-8-18(29-3)17(22)11-15/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyNOWKXDLQGVMIIE-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 2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 95920834) is 2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1ccc(Cn2nc3cc(C)nc(Nc4cccc(C)c4)n3c2=O)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is NOWKXDLQGVMIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-13-5-4-6-16(9-13)24-20-23-14(2)10-19-25-26(21(28)27(19)20)12-15-7-8-18(29-3)17(22)11-15/h4-11H,12H2,1-3H3,(H,23,24).
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]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 2-[(3-fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 95920834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).