5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C21H27N5O — CID 50748762

IUPAC5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(Cc2c(C)nc3nc(CN4CCC(C)CC4)[nH]n3c2=O)cc1
InChIInChI=1S/C21H27N5O/c1-14-4-6-17(7-5-14)12-18-16(3)22-21-23-19(24-26(21)20(18)27)13-25-10-8-15(2)9-11-25/h4-7,15H,8-13H2,1-3H3,(H,22,23,24)
InChIKeyVAUFSCXKWPBRAL-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.86
Rot. Bonds4

About 5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 50748762) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID50748762
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(Cc2c(C)nc3nc(CN4CCC(C)CC4)[nH]n3c2=O)cc1
InChIInChI=1S/C21H27N5O/c1-14-4-6-17(7-5-14)12-18-16(3)22-21-23-19(24-26(21)20(18)27)13-25-10-8-15(2)9-11-25/h4-7,15H,8-13H2,1-3H3,(H,22,23,24)
InChIKeyVAUFSCXKWPBRAL-UHFFFAOYSA-N
XLogP2.86
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 50748762) is 5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(Cc2c(C)nc3nc(CN4CCC(C)CC4)[nH]n3c2=O)cc1.
What is the InChIKey of 5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VAUFSCXKWPBRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-14-4-6-17(7-5-14)12-18-16(3)22-21-23-19(24-26(21)20(18)27)13-25-10-8-15(2)9-11-25/h4-7,15H,8-13H2,1-3H3,(H,22,23,24).
What are the key properties of 5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 365.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(4-methylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 50748762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).