5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C23H26N6O2 — CID 50747463

IUPAC5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCOc1ccc(CNc2nc3nc(CNc4ccc(C)c(C)c4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C23H26N6O2/c1-4-31-20-9-6-17(7-10-20)13-25-22-27-23-26-19(12-21(30)29(23)28-22)14-24-18-8-5-15(2)16(3)11-18/h5-12,24H,4,13-14H2,1-3H3,(H2,25,26,27,28)
InChIKeyRTNKBTWBLILIJU-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.66
Rot. Bonds8

About 5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 50747463) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID50747463
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCOc1ccc(CNc2nc3nc(CNc4ccc(C)c(C)c4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C23H26N6O2/c1-4-31-20-9-6-17(7-10-20)13-25-22-27-23-26-19(12-21(30)29(23)28-22)14-24-18-8-5-15(2)16(3)11-18/h5-12,24H,4,13-14H2,1-3H3,(H2,25,26,27,28)
InChIKeyRTNKBTWBLILIJU-UHFFFAOYSA-N
XLogP3.66
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 50747463) is 5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCOc1ccc(CNc2nc3nc(CNc4ccc(C)c(C)c4)cc(=O)n3[nH]2)cc1.
What is the InChIKey of 5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RTNKBTWBLILIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-4-31-20-9-6-17(7-10-20)13-25-22-27-23-26-19(12-21(30)29(23)28-22)14-24-18-8-5-15(2)16(3)11-18/h5-12,24H,4,13-14H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 418.50 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 50747463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).