ethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine

C16H27N5O2 — CID 178104842

IUPACethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine
SMILESCC.[H]/N=C1\OCC(C)N(C2COC(C)C2)c2nc(C)nc(N)c21
InChIInChI=1S/C14H21N5O2.C2H6/c1-7-5-21-13(16)11-12(15)17-9(3)18-14(11)19(7)10-4-8(2)20-6-10;1-2/h7-8,10,16H,4-6H2,1-3H3,(H2,15,17,18);1-2H3/b16-13-;
InChIKeyNQTOXAULTCATTB-UNVLYCKESA-N
MW321.43 g/mol
LogP2.12
Rot. Bonds1

About ethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine

ethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine (PubChem CID 178104842) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is ethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine.

Molecular Properties

Compound Nameethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine
PubChem CID178104842
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Nameethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine
SMILESCC.[H]/N=C1\OCC(C)N(C2COC(C)C2)c2nc(C)nc(N)c21
InChIInChI=1S/C14H21N5O2.C2H6/c1-7-5-21-13(16)11-12(15)17-9(3)18-14(11)19(7)10-4-8(2)20-6-10;1-2/h7-8,10,16H,4-6H2,1-3H3,(H2,15,17,18);1-2H3/b16-13-;
InChIKeyNQTOXAULTCATTB-UNVLYCKESA-N
XLogP2.12
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine?
The IUPAC name of ethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine (CID 178104842) is ethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine.
What is the SMILES notation for ethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine?
The canonical SMILES for ethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine is CC.[H]/N=C1\OCC(C)N(C2COC(C)C2)c2nc(C)nc(N)c21.
What is the InChIKey of ethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine?
The InChIKey is NQTOXAULTCATTB-UNVLYCKESA-N. The full InChI is InChI=1S/C14H21N5O2.C2H6/c1-7-5-21-13(16)11-12(15)17-9(3)18-14(11)19(7)10-4-8(2)20-6-10;1-2/h7-8,10,16H,4-6H2,1-3H3,(H2,15,17,18);1-2H3/b16-13-;.
What are the key properties of ethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine?
ethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine has a molecular weight of 321.43 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-imino-2,8-dimethyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-4-amine is sourced from PubChem (CID 178104842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).