3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane

C13H18ClN5O2 — CID 137453766

About 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane

3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane (PubChem CID 137453766) has the molecular formula C13H18ClN5O2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane.

Molecular Properties

• Compound Name: 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane
• PubChem CID: 137453766
• Molecular Formula: C13H18ClN5O2
• Molecular Weight: 311.77 g/mol
• Exact Mass: 311.11
• IUPAC Name: 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane
• SMILES: C[C@@H]1COCCN1c1nc(Cl)nc(N2CC3CC(C2)O3)n1
• InChI: InChI=1S/C13H18ClN5O2/c1-8-7-20-3-2-19(8)13-16-11(14)15-12(17-13)18-5-9-4-10(6-18)21-9/h8-10H,2-7H2,1H3/t8-,9?,10?/m1/s1
• InChIKey: JCWGNBCQRHLSME-XNWIYYODSA-N
• XLogP: 0.73
• TPSA: 63.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.77
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane?

The IUPAC name of 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane (CID 137453766) is 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane.

What is the SMILES notation for 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane?

The canonical SMILES for 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane is C[C@@H]1COCCN1c1nc(Cl)nc(N2CC3CC(C2)O3)n1.

What is the InChIKey of 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane?

The InChIKey is JCWGNBCQRHLSME-XNWIYYODSA-N. The full InChI is InChI=1S/C13H18ClN5O2/c1-8-7-20-3-2-19(8)13-16-11(14)15-12(17-13)18-5-9-4-10(6-18)21-9/h8-10H,2-7H2,1H3/t8-,9?,10?/m1/s1.

What are the key properties of 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane?

3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane has a molecular weight of 311.77 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 137453766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).