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

C23H25N5O2 — CID 23610774

IUPAC6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(NCc3ccc(OC(C)C)cc3)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C23H25N5O2/c1-15(2)30-19-11-9-18(10-12-19)14-24-22-26-23-25-16(3)20(21(29)28(23)27-22)13-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H2,24,25,26,27)
InChIKeyASUFSDOAYICHIC-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.72
Rot. Bonds7

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

6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 23610774) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID23610774
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(NCc3ccc(OC(C)C)cc3)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C23H25N5O2/c1-15(2)30-19-11-9-18(10-12-19)14-24-22-26-23-25-16(3)20(21(29)28(23)27-22)13-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H2,24,25,26,27)
InChIKeyASUFSDOAYICHIC-UHFFFAOYSA-N
XLogP3.72
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 23610774) is 6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(NCc3ccc(OC(C)C)cc3)[nH]n2c(=O)c1Cc1ccccc1.
What is the InChIKey of 6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ASUFSDOAYICHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-15(2)30-19-11-9-18(10-12-19)14-24-22-26-23-25-16(3)20(21(29)28(23)27-22)13-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 403.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 23610774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).