N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C19H27F3N4O4 — CID 171695745

IUPACN-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(NC2CCC2)nc(C2COCCN2C2CCOCC2)n1
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-2-13(3-1)19-16-4-7-18-17(20-16)15-12-23-11-8-21(15)14-5-9-22-10-6-14;3-2(4,5)1(6)7/h4,7,13-15H,1-3,5-6,8-12H2,(H,18,19,20);(H,6,7)
InChIKeyJSOVZXMQWBLHHL-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.63
Rot. Bonds4

About N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 171695745) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID171695745
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC NameN-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(NC2CCC2)nc(C2COCCN2C2CCOCC2)n1
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-2-13(3-1)19-16-4-7-18-17(20-16)15-12-23-11-8-21(15)14-5-9-22-10-6-14;3-2(4,5)1(6)7/h4,7,13-15H,1-3,5-6,8-12H2,(H,18,19,20);(H,6,7)
InChIKeyJSOVZXMQWBLHHL-UHFFFAOYSA-N
XLogP2.63
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 171695745) is N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(NC2CCC2)nc(C2COCCN2C2CCOCC2)n1.
What is the InChIKey of N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is JSOVZXMQWBLHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.C2HF3O2/c1-2-13(3-1)19-16-4-7-18-17(20-16)15-12-23-11-8-21(15)14-5-9-22-10-6-14;3-2(4,5)1(6)7/h4,7,13-15H,1-3,5-6,8-12H2,(H,18,19,20);(H,6,7).
What are the key properties of N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).