2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C22H25F7N4O5 — CID 155844716

IUPAC2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Nc1ccnc(C2COCCN2Cc2ccccc2F)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23FN4O.2C2HF3O2/c1-13(2)21-17-7-8-20-18(22-17)16-12-24-10-9-23(16)11-14-5-3-4-6-15(14)19;2*3-2(4,5)1(6)7/h3-8,13,16H,9-12H2,1-2H3,(H,20,21,22);2*(H,6,7)
InChIKeyWKUYJHAAZQXWQX-UHFFFAOYSA-N
MW558.45 g/mol
LogP4.28
Rot. Bonds5

About 2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844716) has the molecular formula C22H25F7N4O5 and a molecular weight of 558.45 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155844716
Molecular FormulaC22H25F7N4O5
Molecular Weight558.45 g/mol
Exact Mass558.17
IUPAC Name2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Nc1ccnc(C2COCCN2Cc2ccccc2F)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23FN4O.2C2HF3O2/c1-13(2)21-17-7-8-20-18(22-17)16-12-24-10-9-23(16)11-14-5-3-4-6-15(14)19;2*3-2(4,5)1(6)7/h3-8,13,16H,9-12H2,1-2H3,(H,20,21,22);2*(H,6,7)
InChIKeyWKUYJHAAZQXWQX-UHFFFAOYSA-N
XLogP4.28
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.45
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840555
N-propan-2-yl-2-[(3S)-4-(pyridin-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine
CID 97487405
4-[(2-fluorophenyl)methyl]-3-(4-morpholin-4-ylpyrimidin-2-yl)morpholine
CID 131640087
2-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone
CID 131657179
N-propan-2-yl-2-[(3R)-4-(pyridin-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine
CID 97486608
phenyl-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]methanone
CID 133140572
2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-pyridin-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832288
N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155846866
N-(2-methoxyethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840150
4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155826620
methyl 4-[(2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 113247715
[(3R)-3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone
CID 97483141

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155844716) is 2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)Nc1ccnc(C2COCCN2Cc2ccccc2F)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WKUYJHAAZQXWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O.2C2HF3O2/c1-13(2)21-17-7-8-20-18(22-17)16-12-24-10-9-23(16)11-14-5-3-4-6-15(14)19;2*3-2(4,5)1(6)7/h3-8,13,16H,9-12H2,1-2H3,(H,20,21,22);2*(H,6,7).
What are the key properties of 2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).