N,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C16H22F6N4O5 — CID 155827236

IUPACN,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)c1ccnc(C2COCCN2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4O.2C2HF3O2/c1-3-16(4-2)11-5-6-14-12(15-11)10-9-17-8-7-13-10;2*3-2(4,5)1(6)7/h5-6,10,13H,3-4,7-9H2,1-2H3;2*(H,6,7)
InChIKeyKMFXYTBERFGNBK-UHFFFAOYSA-N
MW464.36 g/mol
LogP2.25
Rot. Bonds4

About N,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

N,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827236) has the molecular formula C16H22F6N4O5 and a molecular weight of 464.36 g/mol. Its IUPAC name is N,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827236
Molecular FormulaC16H22F6N4O5
Molecular Weight464.36 g/mol
Exact Mass464.15
IUPAC NameN,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)c1ccnc(C2COCCN2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4O.2C2HF3O2/c1-3-16(4-2)11-5-6-14-12(15-11)10-9-17-8-7-13-10;2*3-2(4,5)1(6)7/h5-6,10,13H,3-4,7-9H2,1-2H3;2*(H,6,7)
InChIKeyKMFXYTBERFGNBK-UHFFFAOYSA-N
XLogP2.25
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155827236) is N,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)c1ccnc(C2COCCN2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KMFXYTBERFGNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O.2C2HF3O2/c1-3-16(4-2)11-5-6-14-12(15-11)10-9-17-8-7-13-10;2*3-2(4,5)1(6)7/h5-6,10,13H,3-4,7-9H2,1-2H3;2*(H,6,7).
What are the key properties of N,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
N,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 464.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).