[(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol

C15H20F3N3O2 — CID 172897101

IUPAC[(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESCc1nc(C(F)(F)F)ncc1CN1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C15H20F3N3O2/c1-9-11(6-19-14(20-9)15(16,17)18)7-21-2-3-23-13-5-10(8-22)4-12(13)21/h6,10,12-13,22H,2-5,7-8H2,1H3/t10-,12+,13+/m1/s1
InChIKeyLWNMUPWJPCEJSY-WXHSDQCUSA-N
MW331.34 g/mol
LogP1.78
Rot. Bonds3

About [(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol

[(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (PubChem CID 172897101) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is [(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.

Molecular Properties

Compound Name[(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
PubChem CID172897101
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name[(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESCc1nc(C(F)(F)F)ncc1CN1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C15H20F3N3O2/c1-9-11(6-19-14(20-9)15(16,17)18)7-21-2-3-23-13-5-10(8-22)4-12(13)21/h6,10,12-13,22H,2-5,7-8H2,1H3/t10-,12+,13+/m1/s1
InChIKeyLWNMUPWJPCEJSY-WXHSDQCUSA-N
XLogP1.78
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol with MolForge

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Related Compounds

6-(methoxymethyl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 134074410
[(4aS,6R)-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154817733
[(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154821077
[(4aS,6R)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 155509982
{rel-(4aS,6R,7aS)-4-[2-(trifluoromethyl)-4-pyrimidinyl]octahydrocyclopenta[b][1,4]oxazin-6-yl}methanol
CID 172896756
{rel-(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]octahydrocyclopenta[b][1,4]oxazin-6-yl}methanol
CID 172897029
[(4aS,6R)-4-(2-amino-6-methylpyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154820527
[(4aS,6R)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154823258
[rel-(4aS,6R,7aS)-4-(5-methyl-2-pyrimidinyl)octahydrocyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172897080
[rel-(4aS,6R,7aS)-4-(2-amino-6-methyl-4-pyrimidinyl)octahydrocyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172897472

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The IUPAC name of [(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (CID 172897101) is [(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.
What is the SMILES notation for [(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The canonical SMILES for [(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is Cc1nc(C(F)(F)F)ncc1CN1CCO[C@H]2C[C@H](CO)C[C@@H]21.
What is the InChIKey of [(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The InChIKey is LWNMUPWJPCEJSY-WXHSDQCUSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-9-11(6-19-14(20-9)15(16,17)18)7-21-2-3-23-13-5-10(8-22)4-12(13)21/h6,10,12-13,22H,2-5,7-8H2,1H3/t10-,12+,13+/m1/s1.
What are the key properties of [(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
[(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol has a molecular weight of 331.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7aS)-4-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is sourced from PubChem (CID 172897101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).