methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate

C16H17N5O4 — CID 23610617

About methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate

methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate (PubChem CID 23610617) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
• PubChem CID: 23610617
• Molecular Formula: C16H17N5O4
• Molecular Weight: 343.34 g/mol
• Exact Mass: 343.13
• IUPAC Name: methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
• SMILES: COC(=O)Cc1cc(=O)n2[nH]c(NCc3ccc(OC)cc3)nc2n1
• InChI: InChI=1S/C16H17N5O4/c1-24-12-5-3-10(4-6-12)9-17-15-19-16-18-11(8-14(23)25-2)7-13(22)21(16)20-15/h3-7H,8-9H2,1-2H3,(H2,17,18,19,20)
• InChIKey: UHGMOQUNPOCCML-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.34
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate?

The IUPAC name of methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate (CID 23610617) is methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate.

What is the SMILES notation for methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate?

The canonical SMILES for methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate is COC(=O)Cc1cc(=O)n2[nH]c(NCc3ccc(OC)cc3)nc2n1.

What is the InChIKey of methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate?

The InChIKey is UHGMOQUNPOCCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-24-12-5-3-10(4-6-12)9-17-15-19-16-18-11(8-14(23)25-2)7-13(22)21(16)20-15/h3-7H,8-9H2,1-2H3,(H2,17,18,19,20).

What are the key properties of methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate?

methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate has a molecular weight of 343.34 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate is sourced from PubChem (CID 23610617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).