2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile

C17H18N4O — CID 126825365

IUPAC2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile
SMILESCCc1nc(C#N)cc(N2CCOc3ccccc3C2C)n1
InChIInChI=1S/C17H18N4O/c1-3-16-19-13(11-18)10-17(20-16)21-8-9-22-15-7-5-4-6-14(15)12(21)2/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyPWLSLGSXWVIVBE-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.87
Rot. Bonds2

About 2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile

2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile (PubChem CID 126825365) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile
PubChem CID126825365
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile
SMILESCCc1nc(C#N)cc(N2CCOc3ccccc3C2C)n1
InChIInChI=1S/C17H18N4O/c1-3-16-19-13(11-18)10-17(20-16)21-8-9-22-15-7-5-4-6-14(15)12(21)2/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyPWLSLGSXWVIVBE-UHFFFAOYSA-N
XLogP2.87
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile?
The IUPAC name of 2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile (CID 126825365) is 2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile is CCc1nc(C#N)cc(N2CCOc3ccccc3C2C)n1.
What is the InChIKey of 2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile?
The InChIKey is PWLSLGSXWVIVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-3-16-19-13(11-18)10-17(20-16)21-8-9-22-15-7-5-4-6-14(15)12(21)2/h4-7,10,12H,3,8-9H2,1-2H3.
What are the key properties of 2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile?
2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile has a molecular weight of 294.36 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 126825365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).