5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione

C18H21BrN4O3 — CID 163087249

About 5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione

5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione (PubChem CID 163087249) has the molecular formula C18H21BrN4O3 and a molecular weight of 421.30 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione
• PubChem CID: 163087249
• Molecular Formula: C18H21BrN4O3
• Molecular Weight: 421.30 g/mol
• Exact Mass: 420.08
• IUPAC Name: 5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione
• SMILES: Cn1c(CN2CC3CC(C2)c2cccc(=O)n2C3)c(Br)c(=O)n(C)c1=O
• InChI: InChI=1S/C18H21BrN4O3/c1-20-14(16(19)17(25)21(2)18(20)26)10-22-7-11-6-12(9-22)13-4-3-5-15(24)23(13)8-11/h3-5,11-12H,6-10H2,1-2H3
• InChIKey: ZXJNENROZSZZCW-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 69.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.30
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione?

The IUPAC name of 5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione (CID 163087249) is 5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione?

The canonical SMILES for 5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione is Cn1c(CN2CC3CC(C2)c2cccc(=O)n2C3)c(Br)c(=O)n(C)c1=O.

What is the InChIKey of 5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione?

The InChIKey is ZXJNENROZSZZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3/c1-20-14(16(19)17(25)21(2)18(20)26)10-22-7-11-6-12(9-22)13-4-3-5-15(24)23(13)8-11/h3-5,11-12H,6-10H2,1-2H3.

What are the key properties of 5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione?

5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 421.30 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 163087249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).