4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine

C11H16ClN5O — CID 80812190

IUPAC4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine
SMILESNc1nc(Cl)nc(N2CCOC3CCCCC32)n1
InChIInChI=1S/C11H16ClN5O/c12-9-14-10(13)16-11(15-9)17-5-6-18-8-4-2-1-3-7(8)17/h7-8H,1-6H2,(H2,13,14,15,16)
InChIKeyGJMSLQUPGDMFLW-UHFFFAOYSA-N
MW269.74 g/mol
LogP1.25
Rot. Bonds1

About 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine

4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine (PubChem CID 80812190) has the molecular formula C11H16ClN5O and a molecular weight of 269.74 g/mol. Its IUPAC name is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine
PubChem CID80812190
Molecular FormulaC11H16ClN5O
Molecular Weight269.74 g/mol
Exact Mass269.10
IUPAC Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine
SMILESNc1nc(Cl)nc(N2CCOC3CCCCC32)n1
InChIInChI=1S/C11H16ClN5O/c12-9-14-10(13)16-11(15-9)17-5-6-18-8-4-2-1-3-7(8)17/h7-8H,1-6H2,(H2,13,14,15,16)
InChIKeyGJMSLQUPGDMFLW-UHFFFAOYSA-N
XLogP1.25
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine (CID 80812190) is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine is Nc1nc(Cl)nc(N2CCOC3CCCCC32)n1.
What is the InChIKey of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine?
The InChIKey is GJMSLQUPGDMFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O/c12-9-14-10(13)16-11(15-9)17-5-6-18-8-4-2-1-3-7(8)17/h7-8H,1-6H2,(H2,13,14,15,16).
What are the key properties of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine?
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine has a molecular weight of 269.74 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chloro-1,3,5-triazin-2-amine is sourced from PubChem (CID 80812190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).