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

C13H16F3N3O2 — CID 172896756

IUPAC[(4aS,6R,7aS)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESOC[C@H]1C[C@@H]2OCCN(c3ccnc(C(F)(F)F)n3)[C@H]2C1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)12-17-2-1-11(18-12)19-3-4-21-10-6-8(7-20)5-9(10)19/h1-2,8-10,20H,3-7H2/t8-,9+,10+/m1/s1
InChIKeySSVZJIRTJHALGZ-UTLUCORTSA-N
MW303.28 g/mol
LogP1.47
Rot. Bonds2

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

[(4aS,6R,7aS)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (PubChem CID 172896756) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is [(4aS,6R,7aS)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.

Molecular Properties

Compound Name[(4aS,6R,7aS)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
PubChem CID172896756
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name[(4aS,6R,7aS)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESOC[C@H]1C[C@@H]2OCCN(c3ccnc(C(F)(F)F)n3)[C@H]2C1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)12-17-2-1-11(18-12)19-3-4-21-10-6-8(7-20)5-9(10)19/h1-2,8-10,20H,3-7H2/t8-,9+,10+/m1/s1
InChIKeySSVZJIRTJHALGZ-UTLUCORTSA-N
XLogP1.47
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,6R,7aS)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-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
2-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 155827922
4-(cyclopropylmethyl)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829038
{rel-(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]octahydrocyclopenta[b][1,4]oxazin-6-yl}methanol
CID 172897029
(rel-(4aS,6R,7aS)-4-{[4-methyl-2-(trifluoromethyl)-5-pyrimidinyl]methyl}octahydrocyclopenta[b][1,4]oxazin-6-yl)methanol
CID 172897101
2-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
CID 131652503
(4aS,6S,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403729
(4aS,6R,7aS)-6-(cyclopropylmethoxymethyl)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403730
2-[(4aS,7R,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
CID 97511811

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7aS)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The IUPAC name of [(4aS,6R,7aS)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (CID 172896756) is [(4aS,6R,7aS)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-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-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The canonical SMILES for [(4aS,6R,7aS)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is OC[C@H]1C[C@@H]2OCCN(c3ccnc(C(F)(F)F)n3)[C@H]2C1.
What is the InChIKey of [(4aS,6R,7aS)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The InChIKey is SSVZJIRTJHALGZ-UTLUCORTSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)12-17-2-1-11(18-12)19-3-4-21-10-6-8(7-20)5-9(10)19/h1-2,8-10,20H,3-7H2/t8-,9+,10+/m1/s1.
What are the key properties of [(4aS,6R,7aS)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
[(4aS,6R,7aS)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol has a molecular weight of 303.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7aS)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is sourced from PubChem (CID 172896756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).