(3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine

C13H19F3N4O — CID 56871399

IUPAC(3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine
SMILESCO[C@H]1CN(c2nc(C(F)(F)F)nc(C)c2C)CC[C@H]1N
InChIInChI=1S/C13H19F3N4O/c1-7-8(2)18-12(13(14,15)16)19-11(7)20-5-4-9(17)10(6-20)21-3/h9-10H,4-6,17H2,1-3H3/t9-,10+/m1/s1
InChIKeyVOJAJOOZBWWKSW-ZJUUUORDSA-N
MW304.32 g/mol
LogP1.66
Rot. Bonds2

About (3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine

(3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine (PubChem CID 56871399) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is (3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine
PubChem CID56871399
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name(3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine
SMILESCO[C@H]1CN(c2nc(C(F)(F)F)nc(C)c2C)CC[C@H]1N
InChIInChI=1S/C13H19F3N4O/c1-7-8(2)18-12(13(14,15)16)19-11(7)20-5-4-9(17)10(6-20)21-3/h9-10H,4-6,17H2,1-3H3/t9-,10+/m1/s1
InChIKeyVOJAJOOZBWWKSW-ZJUUUORDSA-N
XLogP1.66
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine?
The IUPAC name of (3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine (CID 56871399) is (3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine.
What is the SMILES notation for (3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine?
The canonical SMILES for (3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine is CO[C@H]1CN(c2nc(C(F)(F)F)nc(C)c2C)CC[C@H]1N.
What is the InChIKey of (3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine?
The InChIKey is VOJAJOOZBWWKSW-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-7-8(2)18-12(13(14,15)16)19-11(7)20-5-4-9(17)10(6-20)21-3/h9-10H,4-6,17H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine?
(3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine has a molecular weight of 304.32 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine is sourced from PubChem (CID 56871399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).