(3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C14H18F3N3O — CID 157020233

IUPAC(3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(c1ccnc(C(F)(F)F)n1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C14H18F3N3O/c1-20(10-4-8-6-11(21)7-9(8)5-10)12-2-3-18-13(19-12)14(15,16)17/h2-3,8-11,21H,4-7H2,1H3/t8-,9+,10?,11?
InChIKeyOIALYRCLCZRMHD-IXBNRNDTSA-N
MW301.31 g/mol
LogP2.48
Rot. Bonds2

About (3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 157020233) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is (3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID157020233
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name(3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(c1ccnc(C(F)(F)F)n1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C14H18F3N3O/c1-20(10-4-8-6-11(21)7-9(8)5-10)12-2-3-18-13(19-12)14(15,16)17/h2-3,8-11,21H,4-7H2,1H3/t8-,9+,10?,11?
InChIKeyOIALYRCLCZRMHD-IXBNRNDTSA-N
XLogP2.48
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 157020233) is (3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CN(c1ccnc(C(F)(F)F)n1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is OIALYRCLCZRMHD-IXBNRNDTSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-20(10-4-8-6-11(21)7-9(8)5-10)12-2-3-18-13(19-12)14(15,16)17/h2-3,8-11,21H,4-7H2,1H3/t8-,9+,10?,11?.
What are the key properties of (3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 301.31 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 157020233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).