6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C14H18F3N3O2 — CID 134074410

IUPAC6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOCC1CC2OCCN(c3cc(C(F)(F)F)ncn3)C2C1
InChIInChI=1S/C14H18F3N3O2/c1-21-7-9-4-10-11(5-9)22-3-2-20(10)13-6-12(14(15,16)17)18-8-19-13/h6,8-11H,2-5,7H2,1H3
InChIKeyMAVXFMJFJUUPTG-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.13
Rot. Bonds3

About 6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 134074410) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID134074410
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOCC1CC2OCCN(c3cc(C(F)(F)F)ncn3)C2C1
InChIInChI=1S/C14H18F3N3O2/c1-21-7-9-4-10-11(5-9)22-3-2-20(10)13-6-12(14(15,16)17)18-8-19-13/h6,8-11H,2-5,7H2,1H3
InChIKeyMAVXFMJFJUUPTG-UHFFFAOYSA-N
XLogP2.13
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 134074410) is 6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is COCC1CC2OCCN(c3cc(C(F)(F)F)ncn3)C2C1.
What is the InChIKey of 6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is MAVXFMJFJUUPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-21-7-9-4-10-11(5-9)22-3-2-20(10)13-6-12(14(15,16)17)18-8-19-13/h6,8-11H,2-5,7H2,1H3.
What are the key properties of 6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 317.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 134074410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).