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

C21H21N5O2 — CID 50748800

IUPAC6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccccc1NCc1nc2nc(C)c(Cc3ccccc3)c(=O)n2[nH]1
InChIInChI=1S/C21H21N5O2/c1-14-16(12-15-8-4-3-5-9-15)20(27)26-21(23-14)24-19(25-26)13-22-17-10-6-7-11-18(17)28-2/h3-11,22H,12-13H2,1-2H3,(H,23,24,25)
InChIKeyNDQHOTQNMIXQMM-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.94
Rot. Bonds6

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

6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 50748800) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID50748800
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccccc1NCc1nc2nc(C)c(Cc3ccccc3)c(=O)n2[nH]1
InChIInChI=1S/C21H21N5O2/c1-14-16(12-15-8-4-3-5-9-15)20(27)26-21(23-14)24-19(25-26)13-22-17-10-6-7-11-18(17)28-2/h3-11,22H,12-13H2,1-2H3,(H,23,24,25)
InChIKeyNDQHOTQNMIXQMM-UHFFFAOYSA-N
XLogP2.94
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 50748800) is 6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccccc1NCc1nc2nc(C)c(Cc3ccccc3)c(=O)n2[nH]1.
What is the InChIKey of 6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NDQHOTQNMIXQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14-16(12-15-8-4-3-5-9-15)20(27)26-21(23-14)24-19(25-26)13-22-17-10-6-7-11-18(17)28-2/h3-11,22H,12-13H2,1-2H3,(H,23,24,25).
What are the key properties of 6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 375.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 50748800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).