[4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

C16H20N4O2 — CID 72892212

IUPAC[4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESCc1nc(N)nc(N2CCOc3ccc(CO)cc3C2)c1C
InChIInChI=1S/C16H20N4O2/c1-10-11(2)18-16(17)19-15(10)20-5-6-22-14-4-3-12(9-21)7-13(14)8-20/h3-4,7,21H,5-6,8-9H2,1-2H3,(H2,17,18,19)
InChIKeyFZZWGLLFVDPRLH-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.57
Rot. Bonds2

About [4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

[4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (PubChem CID 72892212) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is [4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.

Molecular Properties

Compound Name[4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
PubChem CID72892212
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name[4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESCc1nc(N)nc(N2CCOc3ccc(CO)cc3C2)c1C
InChIInChI=1S/C16H20N4O2/c1-10-11(2)18-16(17)19-15(10)20-5-6-22-14-4-3-12(9-21)7-13(14)8-20/h3-4,7,21H,5-6,8-9H2,1-2H3,(H2,17,18,19)
InChIKeyFZZWGLLFVDPRLH-UHFFFAOYSA-N
XLogP1.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The IUPAC name of [4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (CID 72892212) is [4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.
What is the SMILES notation for [4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The canonical SMILES for [4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is Cc1nc(N)nc(N2CCOc3ccc(CO)cc3C2)c1C.
What is the InChIKey of [4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The InChIKey is FZZWGLLFVDPRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-10-11(2)18-16(17)19-15(10)20-5-6-22-14-4-3-12(9-21)7-13(14)8-20/h3-4,7,21H,5-6,8-9H2,1-2H3,(H2,17,18,19).
What are the key properties of [4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
[4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol has a molecular weight of 300.36 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is sourced from PubChem (CID 72892212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).