6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C22H23N5O2 — CID 3886836

IUPAC6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCOc1ccc(CNc2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1
InChIInChI=1S/C22H23N5O2/c1-3-29-18-11-9-17(10-12-18)14-23-21-25-22-24-15(2)19(20(28)27(22)26-21)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyKXLQXDLQPVOUMG-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.33
Rot. Bonds7

About 6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 3886836) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID3886836
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCOc1ccc(CNc2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1
InChIInChI=1S/C22H23N5O2/c1-3-29-18-11-9-17(10-12-18)14-23-21-25-22-24-15(2)19(20(28)27(22)26-21)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyKXLQXDLQPVOUMG-UHFFFAOYSA-N
XLogP3.33
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 3886836) is 6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCOc1ccc(CNc2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1.
What is the InChIKey of 6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KXLQXDLQPVOUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-3-29-18-11-9-17(10-12-18)14-23-21-25-22-24-15(2)19(20(28)27(22)26-21)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 389.46 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(4-ethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 3886836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).