2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H19N5O3 — CID 1265172

IUPAC2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(CNc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1OC
InChIInChI=1S/C20H19N5O3/c1-27-16-9-8-13(10-17(16)28-2)12-21-19-23-20-22-15(11-18(26)25(20)24-19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H2,21,22,23,24)
InChIKeySHCIDPYJQUEIER-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.71
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 1265172) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID1265172
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(CNc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1OC
InChIInChI=1S/C20H19N5O3/c1-27-16-9-8-13(10-17(16)28-2)12-21-19-23-20-22-15(11-18(26)25(20)24-19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H2,21,22,23,24)
InChIKeySHCIDPYJQUEIER-UHFFFAOYSA-N
XLogP2.71
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 1265172) is 2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccc(CNc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SHCIDPYJQUEIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-27-16-9-8-13(10-17(16)28-2)12-21-19-23-20-22-15(11-18(26)25(20)24-19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 377.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 1265172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).