2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine

C16H20N4O — CID 80657443

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine
SMILESCNc1cc(C)nc(CN2CCOc3ccccc3C2)n1
InChIInChI=1S/C16H20N4O/c1-12-9-15(17-2)19-16(18-12)11-20-7-8-21-14-6-4-3-5-13(14)10-20/h3-6,9H,7-8,10-11H2,1-2H3,(H,17,18,19)
InChIKeyKYEDDCUGOZRAFY-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.22
Rot. Bonds3

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

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine (PubChem CID 80657443) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine
PubChem CID80657443
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine
SMILESCNc1cc(C)nc(CN2CCOc3ccccc3C2)n1
InChIInChI=1S/C16H20N4O/c1-12-9-15(17-2)19-16(18-12)11-20-7-8-21-14-6-4-3-5-13(14)10-20/h3-6,9H,7-8,10-11H2,1-2H3,(H,17,18,19)
InChIKeyKYEDDCUGOZRAFY-UHFFFAOYSA-N
XLogP2.22
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine (CID 80657443) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine is CNc1cc(C)nc(CN2CCOc3ccccc3C2)n1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine?
The InChIKey is KYEDDCUGOZRAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-12-9-15(17-2)19-16(18-12)11-20-7-8-21-14-6-4-3-5-13(14)10-20/h3-6,9H,7-8,10-11H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine has a molecular weight of 284.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 80657443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).