5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

C18H21F3N6O2 — CID 171395013

IUPAC5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3C([2H])([2H])C([2H])([2H])OC([2H])([2H])C3([2H])[2H])n2)C1([2H])[2H]
InChIInChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)/i1D2,2D2,3D2,4D2,5D2,6D2,7D2,8D2
InChIKeyCWHUFRVAEUJCEF-SADLKCKLSA-N
MW426.50 g/mol
LogP1.81
Rot. Bonds3

About 5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 171395013) has the molecular formula C18H21F3N6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID171395013
Molecular FormulaC18H21F3N6O2
Molecular Weight426.50 g/mol
Exact Mass426.27
IUPAC Name5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3C([2H])([2H])C([2H])([2H])OC([2H])([2H])C3([2H])[2H])n2)C1([2H])[2H]
InChIInChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)/i1D2,2D2,3D2,4D2,5D2,6D2,7D2,8D2
InChIKeyCWHUFRVAEUJCEF-SADLKCKLSA-N
XLogP1.81
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 171395013) is 5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is [2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3C([2H])([2H])C([2H])([2H])OC([2H])([2H])C3([2H])[2H])n2)C1([2H])[2H].
What is the InChIKey of 5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is CWHUFRVAEUJCEF-SADLKCKLSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)/i1D2,2D2,3D2,4D2,5D2,6D2,7D2,8D2.
What are the key properties of 5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 426.50 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 171395013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).