4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine

C14H21BrN4O — CID 75430850

IUPAC4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine
SMILESCN(C)C1CCC2C(C1)OCCN2c1ncc(Br)cn1
InChIInChI=1S/C14H21BrN4O/c1-18(2)11-3-4-12-13(7-11)20-6-5-19(12)14-16-8-10(15)9-17-14/h8-9,11-13H,3-7H2,1-2H3
InChIKeyCNZHESCZLMAQOR-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.93
Rot. Bonds2

About 4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine

4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine (PubChem CID 75430850) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine.

Molecular Properties

Compound Name4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine
PubChem CID75430850
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Name4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine
SMILESCN(C)C1CCC2C(C1)OCCN2c1ncc(Br)cn1
InChIInChI=1S/C14H21BrN4O/c1-18(2)11-3-4-12-13(7-11)20-6-5-19(12)14-16-8-10(15)9-17-14/h8-9,11-13H,3-7H2,1-2H3
InChIKeyCNZHESCZLMAQOR-UHFFFAOYSA-N
XLogP1.93
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine 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 4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine?
The IUPAC name of 4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine (CID 75430850) is 4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine.
What is the SMILES notation for 4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine?
The canonical SMILES for 4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine is CN(C)C1CCC2C(C1)OCCN2c1ncc(Br)cn1.
What is the InChIKey of 4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine?
The InChIKey is CNZHESCZLMAQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-18(2)11-3-4-12-13(7-11)20-6-5-19(12)14-16-8-10(15)9-17-14/h8-9,11-13H,3-7H2,1-2H3.
What are the key properties of 4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine?
4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine has a molecular weight of 341.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine is sourced from PubChem (CID 75430850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).