1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone

C18H23N5O2 — CID 169376461

About 1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone

1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone (PubChem CID 169376461) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone
• PubChem CID: 169376461
• Molecular Formula: C18H23N5O2
• Molecular Weight: 341.42 g/mol
• Exact Mass: 341.19
• IUPAC Name: 1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone
• SMILES: CC(=O)c1cc(C(C)=O)cc(N2C(N)=NC(N)=NC23CCCCC3)c1
• InChI: InChI=1S/C18H23N5O2/c1-11(24)13-8-14(12(2)25)10-15(9-13)23-17(20)21-16(19)22-18(23)6-4-3-5-7-18/h8-10H,3-7H2,1-2H3,(H4,19,20,21,22)
• InChIKey: DOQJMFOMPUVLLB-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 114.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.42
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone (CID 169376461) is 1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone.

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

The canonical SMILES for 1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone is CC(=O)c1cc(C(C)=O)cc(N2C(N)=NC(N)=NC23CCCCC3)c1.

What is the InChIKey of 1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone?

The InChIKey is DOQJMFOMPUVLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-11(24)13-8-14(12(2)25)10-15(9-13)23-17(20)21-16(19)22-18(23)6-4-3-5-7-18/h8-10H,3-7H2,1-2H3,(H4,19,20,21,22).

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

1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone has a molecular weight of 341.42 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone is sourced from PubChem (CID 169376461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).