5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one

C13H20BrN3O2 — CID 136957037

IUPAC5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one
SMILESCCC1(CC)CC(Nc2nc[nH]c(=O)c2Br)CCO1
InChIInChI=1S/C13H20BrN3O2/c1-3-13(4-2)7-9(5-6-19-13)17-11-10(14)12(18)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyHJXMWSCYBRAGNN-UHFFFAOYSA-N
MW330.23 g/mol
LogP2.68
Rot. Bonds4

About 5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136957037) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one
PubChem CID136957037
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one
SMILESCCC1(CC)CC(Nc2nc[nH]c(=O)c2Br)CCO1
InChIInChI=1S/C13H20BrN3O2/c1-3-13(4-2)7-9(5-6-19-13)17-11-10(14)12(18)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyHJXMWSCYBRAGNN-UHFFFAOYSA-N
XLogP2.68
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one (CID 136957037) is 5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one is CCC1(CC)CC(Nc2nc[nH]c(=O)c2Br)CCO1.
What is the InChIKey of 5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is HJXMWSCYBRAGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-3-13(4-2)7-9(5-6-19-13)17-11-10(14)12(18)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 330.23 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).