2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine

C16H19ClN4O — CID 56711975

IUPAC2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine
SMILESCc1nc(CCN)cc(N2CCOc3ccc(Cl)cc3C2)n1
InChIInChI=1S/C16H19ClN4O/c1-11-19-14(4-5-18)9-16(20-11)21-6-7-22-15-3-2-13(17)8-12(15)10-21/h2-3,8-9H,4-7,10,18H2,1H3
InChIKeyHUSDXPDUBUGJCY-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.34
Rot. Bonds3

About 2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine

2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine (PubChem CID 56711975) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine
PubChem CID56711975
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine
SMILESCc1nc(CCN)cc(N2CCOc3ccc(Cl)cc3C2)n1
InChIInChI=1S/C16H19ClN4O/c1-11-19-14(4-5-18)9-16(20-11)21-6-7-22-15-3-2-13(17)8-12(15)10-21/h2-3,8-9H,4-7,10,18H2,1H3
InChIKeyHUSDXPDUBUGJCY-UHFFFAOYSA-N
XLogP2.34
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine 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 2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine?
The IUPAC name of 2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine (CID 56711975) is 2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine.
What is the SMILES notation for 2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine?
The canonical SMILES for 2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine is Cc1nc(CCN)cc(N2CCOc3ccc(Cl)cc3C2)n1.
What is the InChIKey of 2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine?
The InChIKey is HUSDXPDUBUGJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-11-19-14(4-5-18)9-16(20-11)21-6-7-22-15-3-2-13(17)8-12(15)10-21/h2-3,8-9H,4-7,10,18H2,1H3.
What are the key properties of 2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine?
2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine has a molecular weight of 318.81 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine is sourced from PubChem (CID 56711975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).