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

C21H28N6O — CID 53208092

IUPAC2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1ccc(CNc2nc3nc(CN4CCC(C)CC4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C21H28N6O/c1-3-16-4-6-17(7-5-16)13-22-20-24-21-23-18(12-19(28)27(21)25-20)14-26-10-8-15(2)9-11-26/h4-7,12,15H,3,8-11,13-14H2,1-2H3,(H2,22,23,24,25)
InChIKeyKXCZGCJGJICXED-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.82
Rot. Bonds6

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

2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53208092) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53208092
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1ccc(CNc2nc3nc(CN4CCC(C)CC4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C21H28N6O/c1-3-16-4-6-17(7-5-16)13-22-20-24-21-23-18(12-19(28)27(21)25-20)14-26-10-8-15(2)9-11-26/h4-7,12,15H,3,8-11,13-14H2,1-2H3,(H2,22,23,24,25)
InChIKeyKXCZGCJGJICXED-UHFFFAOYSA-N
XLogP2.82
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53208092) is 2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1ccc(CNc2nc3nc(CN4CCC(C)CC4)cc(=O)n3[nH]2)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KXCZGCJGJICXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-3-16-4-6-17(7-5-16)13-22-20-24-21-23-18(12-19(28)27(21)25-20)14-26-10-8-15(2)9-11-26/h4-7,12,15H,3,8-11,13-14H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 380.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53208092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).