6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine

C14H18N6O — CID 80812613

IUPAC6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C14H18N6O/c1-19(2)13-16-12(15)17-14(18-13)20-7-8-21-11-6-4-3-5-10(11)9-20/h3-6H,7-9H2,1-2H3,(H2,15,16,17,18)
InChIKeyXIEHMYLXCSBZNS-UHFFFAOYSA-N
MW286.34 g/mol
LogP0.92
Rot. Bonds2

About 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine

6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 80812613) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID80812613
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C14H18N6O/c1-19(2)13-16-12(15)17-14(18-13)20-7-8-21-11-6-4-3-5-10(11)9-20/h3-6H,7-9H2,1-2H3,(H2,15,16,17,18)
InChIKeyXIEHMYLXCSBZNS-UHFFFAOYSA-N
XLogP0.92
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 80812613) is 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine is CN(C)c1nc(N)nc(N2CCOc3ccccc3C2)n1.
What is the InChIKey of 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is XIEHMYLXCSBZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c1-19(2)13-16-12(15)17-14(18-13)20-7-8-21-11-6-4-3-5-10(11)9-20/h3-6H,7-9H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 286.34 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80812613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).