5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine

C13H20N6O2 — CID 178106008

IUPAC5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine
SMILES[H]/N=C1\OCC(C)N(C2COC(C)C2)c2nc(N)nc(N)c21
InChIInChI=1S/C13H20N6O2/c1-6-4-21-11(15)9-10(14)17-13(16)18-12(9)19(6)8-3-7(2)20-5-8/h6-8,15H,3-5H2,1-2H3,(H4,14,16,17,18)/b15-11-
InChIKeyVZQJGNURRAERQA-PTNGSMBKSA-N
MW292.34 g/mol
LogP0.37
Rot. Bonds1

About 5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine

5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine (PubChem CID 178106008) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine.

Molecular Properties

Compound Name5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine
PubChem CID178106008
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine
SMILES[H]/N=C1\OCC(C)N(C2COC(C)C2)c2nc(N)nc(N)c21
InChIInChI=1S/C13H20N6O2/c1-6-4-21-11(15)9-10(14)17-13(16)18-12(9)19(6)8-3-7(2)20-5-8/h6-8,15H,3-5H2,1-2H3,(H4,14,16,17,18)/b15-11-
InChIKeyVZQJGNURRAERQA-PTNGSMBKSA-N
XLogP0.37
TPSA123.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine?
The IUPAC name of 5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine (CID 178106008) is 5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine.
What is the SMILES notation for 5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine?
The canonical SMILES for 5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine is [H]/N=C1\OCC(C)N(C2COC(C)C2)c2nc(N)nc(N)c21.
What is the InChIKey of 5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine?
The InChIKey is VZQJGNURRAERQA-PTNGSMBKSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-6-4-21-11(15)9-10(14)17-13(16)18-12(9)19(6)8-3-7(2)20-5-8/h6-8,15H,3-5H2,1-2H3,(H4,14,16,17,18)/b15-11-.
What are the key properties of 5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine?
5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine has a molecular weight of 292.34 g/mol, XLogP of 0.37, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-8-methyl-9-(5-methyloxolan-3-yl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepine-2,4-diamine is sourced from PubChem (CID 178106008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).