[3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate

C22H27F3N4O4 — CID 58168737

IUPAC[3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate
SMILESCC(=O)OC12CC3CC(CC(Nc4ncc(C(=O)N5CCOCC5)c(C(F)(F)F)n4)(C3)C1)C2
InChIInChI=1S/C22H27F3N4O4/c1-13(30)33-21-9-14-6-15(10-21)8-20(7-14,12-21)28-19-26-11-16(17(27-19)22(23,24)25)18(31)29-2-4-32-5-3-29/h11,14-15H,2-10,12H2,1H3,(H,26,27,28)
InChIKeyOPVKUIZSZRBIPG-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.03
Rot. Bonds4

About [3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate

[3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate (PubChem CID 58168737) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is [3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate.

Molecular Properties

Compound Name[3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate
PubChem CID58168737
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Name[3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate
SMILESCC(=O)OC12CC3CC(CC(Nc4ncc(C(=O)N5CCOCC5)c(C(F)(F)F)n4)(C3)C1)C2
InChIInChI=1S/C22H27F3N4O4/c1-13(30)33-21-9-14-6-15(10-21)8-20(7-14,12-21)28-19-26-11-16(17(27-19)22(23,24)25)18(31)29-2-4-32-5-3-29/h11,14-15H,2-10,12H2,1H3,(H,26,27,28)
InChIKeyOPVKUIZSZRBIPG-UHFFFAOYSA-N
XLogP3.03
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate?
The IUPAC name of [3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate (CID 58168737) is [3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate.
What is the SMILES notation for [3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate?
The canonical SMILES for [3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate is CC(=O)OC12CC3CC(CC(Nc4ncc(C(=O)N5CCOCC5)c(C(F)(F)F)n4)(C3)C1)C2.
What is the InChIKey of [3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate?
The InChIKey is OPVKUIZSZRBIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4/c1-13(30)33-21-9-14-6-15(10-21)8-20(7-14,12-21)28-19-26-11-16(17(27-19)22(23,24)25)18(31)29-2-4-32-5-3-29/h11,14-15H,2-10,12H2,1H3,(H,26,27,28).
What are the key properties of [3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate?
[3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate has a molecular weight of 468.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate is sourced from PubChem (CID 58168737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).