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

C28H31N5O2 — CID 92902790

IUPAC6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(-c2nc3n(CC(=O)N4CCCC[C@H]4C)c(C)c(Cc4ccccc4)c(=O)n3n2)cc1
InChIInChI=1S/C28H31N5O2/c1-19-12-14-23(15-13-19)26-29-28-32(18-25(34)31-16-8-7-9-20(31)2)21(3)24(27(35)33(28)30-26)17-22-10-5-4-6-11-22/h4-6,10-15,20H,7-9,16-18H2,1-3H3/t20-/m1/s1
InChIKeyYWZTYISQVWHUKB-HXUWFJFHSA-N
MW469.59 g/mol
LogP4.17
Rot. Bonds5

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

6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 92902790) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID92902790
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(-c2nc3n(CC(=O)N4CCCC[C@H]4C)c(C)c(Cc4ccccc4)c(=O)n3n2)cc1
InChIInChI=1S/C28H31N5O2/c1-19-12-14-23(15-13-19)26-29-28-32(18-25(34)31-16-8-7-9-20(31)2)21(3)24(27(35)33(28)30-26)17-22-10-5-4-6-11-22/h4-6,10-15,20H,7-9,16-18H2,1-3H3/t20-/m1/s1
InChIKeyYWZTYISQVWHUKB-HXUWFJFHSA-N
XLogP4.17
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 92902790) is 6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(-c2nc3n(CC(=O)N4CCCC[C@H]4C)c(C)c(Cc4ccccc4)c(=O)n3n2)cc1.
What is the InChIKey of 6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YWZTYISQVWHUKB-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-19-12-14-23(15-13-19)26-29-28-32(18-25(34)31-16-8-7-9-20(31)2)21(3)24(27(35)33(28)30-26)17-22-10-5-4-6-11-22/h4-6,10-15,20H,7-9,16-18H2,1-3H3/t20-/m1/s1.
What are the key properties of 6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 469.59 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 92902790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).