6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine

C14H16N4O — CID 80827707

IUPAC6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine
SMILESCNc1cc(N2CCOc3ccccc3C2)ncn1
InChIInChI=1S/C14H16N4O/c1-15-13-8-14(17-10-16-13)18-6-7-19-12-5-3-2-4-11(12)9-18/h2-5,8,10H,6-7,9H2,1H3,(H,15,16,17)
InChIKeyRHXPDEQWPVHLRC-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.92
Rot. Bonds2

About 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine

6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine (PubChem CID 80827707) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine
PubChem CID80827707
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine
SMILESCNc1cc(N2CCOc3ccccc3C2)ncn1
InChIInChI=1S/C14H16N4O/c1-15-13-8-14(17-10-16-13)18-6-7-19-12-5-3-2-4-11(12)9-18/h2-5,8,10H,6-7,9H2,1H3,(H,15,16,17)
InChIKeyRHXPDEQWPVHLRC-UHFFFAOYSA-N
XLogP1.92
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine?
The IUPAC name of 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine (CID 80827707) is 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine is CNc1cc(N2CCOc3ccccc3C2)ncn1.
What is the InChIKey of 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine?
The InChIKey is RHXPDEQWPVHLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-15-13-8-14(17-10-16-13)18-6-7-19-12-5-3-2-4-11(12)9-18/h2-5,8,10H,6-7,9H2,1H3,(H,15,16,17).
What are the key properties of 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine?
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine has a molecular weight of 256.31 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 80827707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).