2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O6 — CID 155832340

IUPAC2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(NC2CCOCC2)nc(C2COCCN2C2CCC2)n1
InChIInChI=1S/C17H26N4O2.2C2HF3O2/c1-2-14(3-1)21-8-11-23-12-15(21)17-18-7-4-16(20-17)19-13-5-9-22-10-6-13;2*3-2(4,5)1(6)7/h4,7,13-15H,1-3,5-6,8-12H2,(H,18,19,20);2*(H,6,7)
InChIKeyMOCYXJDPTPBELT-UHFFFAOYSA-N
MW546.47 g/mol
LogP3.26
Rot. Bonds4

About 2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832340) has the molecular formula C21H28F6N4O6 and a molecular weight of 546.47 g/mol. Its IUPAC name is 2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832340
Molecular FormulaC21H28F6N4O6
Molecular Weight546.47 g/mol
Exact Mass546.19
IUPAC Name2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(NC2CCOCC2)nc(C2COCCN2C2CCC2)n1
InChIInChI=1S/C17H26N4O2.2C2HF3O2/c1-2-14(3-1)21-8-11-23-12-15(21)17-18-7-4-16(20-17)19-13-5-9-22-10-6-13;2*3-2(4,5)1(6)7/h4,7,13-15H,1-3,5-6,8-12H2,(H,18,19,20);2*(H,6,7)
InChIKeyMOCYXJDPTPBELT-UHFFFAOYSA-N
XLogP3.26
TPSA134.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.47
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155832340) is 2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(NC2CCOCC2)nc(C2COCCN2C2CCC2)n1.
What is the InChIKey of 2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MOCYXJDPTPBELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.2C2HF3O2/c1-2-14(3-1)21-8-11-23-12-15(21)17-18-7-4-16(20-17)19-13-5-9-22-10-6-13;2*3-2(4,5)1(6)7/h4,7,13-15H,1-3,5-6,8-12H2,(H,18,19,20);2*(H,6,7).
What are the key properties of 2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).