N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O6 — CID 155826323

IUPACN-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(C)c1ccnc(C2COCCN2CC2CCOCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.2C2HF3O2/c1-3-20(2)16-4-7-18-17(19-16)15-13-23-11-8-21(15)12-14-5-9-22-10-6-14;2*3-2(4,5)1(6)7/h4,7,14-15H,3,5-6,8-13H2,1-2H3;2*(H,6,7)
InChIKeyVZGAMPFEUAKWNB-UHFFFAOYSA-N
MW548.48 g/mol
LogP3.00
Rot. Bonds5

About N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826323) has the molecular formula C21H30F6N4O6 and a molecular weight of 548.48 g/mol. Its IUPAC name is N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826323
Molecular FormulaC21H30F6N4O6
Molecular Weight548.48 g/mol
Exact Mass548.21
IUPAC NameN-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(C)c1ccnc(C2COCCN2CC2CCOCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.2C2HF3O2/c1-3-20(2)16-4-7-18-17(19-16)15-13-23-11-8-21(15)12-14-5-9-22-10-6-14;2*3-2(4,5)1(6)7/h4,7,14-15H,3,5-6,8-13H2,1-2H3;2*(H,6,7)
InChIKeyVZGAMPFEUAKWNB-UHFFFAOYSA-N
XLogP3.00
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155826323) is N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is CCN(C)c1ccnc(C2COCCN2CC2CCOCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VZGAMPFEUAKWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.2C2HF3O2/c1-3-20(2)16-4-7-18-17(19-16)15-13-23-11-8-21(15)12-14-5-9-22-10-6-14;2*3-2(4,5)1(6)7/h4,7,14-15H,3,5-6,8-13H2,1-2H3;2*(H,6,7).
What are the key properties of N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).