(6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride

C11H17Cl2F3N4O — CID 134279321

IUPAC(6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride
SMILESCc1nc(N2CCN[C@H](C)CO2)cc(C(F)(F)F)n1.Cl.Cl
InChIInChI=1S/C11H15F3N4O.2ClH/c1-7-6-19-18(4-3-15-7)10-5-9(11(12,13)14)16-8(2)17-10;;/h5,7,15H,3-4,6H2,1-2H3;2*1H/t7-;;/m1../s1
InChIKeyAOUZLIHCTPXUCC-XCUBXKJBSA-N
MW349.18 g/mol
LogP2.38
Rot. Bonds1

About (6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride

(6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride (PubChem CID 134279321) has the molecular formula C11H17Cl2F3N4O and a molecular weight of 349.18 g/mol. Its IUPAC name is (6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride.

Molecular Properties

Compound Name(6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride
PubChem CID134279321
Molecular FormulaC11H17Cl2F3N4O
Molecular Weight349.18 g/mol
Exact Mass348.07
IUPAC Name(6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride
SMILESCc1nc(N2CCN[C@H](C)CO2)cc(C(F)(F)F)n1.Cl.Cl
InChIInChI=1S/C11H15F3N4O.2ClH/c1-7-6-19-18(4-3-15-7)10-5-9(11(12,13)14)16-8(2)17-10;;/h5,7,15H,3-4,6H2,1-2H3;2*1H/t7-;;/m1../s1
InChIKeyAOUZLIHCTPXUCC-XCUBXKJBSA-N
XLogP2.38
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride?
The IUPAC name of (6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride (CID 134279321) is (6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride.
What is the SMILES notation for (6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride?
The canonical SMILES for (6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride is Cc1nc(N2CCN[C@H](C)CO2)cc(C(F)(F)F)n1.Cl.Cl.
What is the InChIKey of (6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride?
The InChIKey is AOUZLIHCTPXUCC-XCUBXKJBSA-N. The full InChI is InChI=1S/C11H15F3N4O.2ClH/c1-7-6-19-18(4-3-15-7)10-5-9(11(12,13)14)16-8(2)17-10;;/h5,7,15H,3-4,6H2,1-2H3;2*1H/t7-;;/m1../s1.
What are the key properties of (6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride?
(6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride has a molecular weight of 349.18 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride is sourced from PubChem (CID 134279321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).