methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate

C18H25N5O3 — CID 169375587

About methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate

methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate (PubChem CID 169375587) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate
• PubChem CID: 169375587
• Molecular Formula: C18H25N5O3
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.20
• IUPAC Name: methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate
• SMILES: COC(=O)Cc1cccc(OC)c1N1C(N)=NC(N)=NC12CCCCC2
• InChI: InChI=1S/C18H25N5O3/c1-25-13-8-6-7-12(11-14(24)26-2)15(13)23-17(20)21-16(19)22-18(23)9-4-3-5-10-18/h6-8H,3-5,9-11H2,1-2H3,(H4,19,20,21,22)
• InChIKey: GBFRSKNFYIHSOO-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 115.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate?

The IUPAC name of methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate (CID 169375587) is methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate.

What is the SMILES notation for methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate?

The canonical SMILES for methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate is COC(=O)Cc1cccc(OC)c1N1C(N)=NC(N)=NC12CCCCC2.

What is the InChIKey of methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate?

The InChIKey is GBFRSKNFYIHSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-25-13-8-6-7-12(11-14(24)26-2)15(13)23-17(20)21-16(19)22-18(23)9-4-3-5-10-18/h6-8H,3-5,9-11H2,1-2H3,(H4,19,20,21,22).

What are the key properties of methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate?

methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate has a molecular weight of 359.43 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate is sourced from PubChem (CID 169375587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).