3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O6S — CID 155827817

IUPAC3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(N2CCOCC2)nc(C2COCCN2Cc2ccsc2)n1
InChIInChI=1S/C17H22N4O2S.2C2HF3O2/c1-3-18-17(19-16(1)20-4-7-22-8-5-20)15-12-23-9-6-21(15)11-14-2-10-24-13-14;2*3-2(4,5)1(6)7/h1-3,10,13,15H,4-9,11-12H2;2*(H,6,7)
InChIKeyRYDMJTLSZSVJFN-UHFFFAOYSA-N
MW574.50 g/mol
LogP3.21
Rot. Bonds4

About 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)

3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827817) has the molecular formula C21H24F6N4O6S and a molecular weight of 574.50 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827817
Molecular FormulaC21H24F6N4O6S
Molecular Weight574.50 g/mol
Exact Mass574.13
IUPAC Name3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(N2CCOCC2)nc(C2COCCN2Cc2ccsc2)n1
InChIInChI=1S/C17H22N4O2S.2C2HF3O2/c1-3-18-17(19-16(1)20-4-7-22-8-5-20)15-12-23-9-6-21(15)11-14-2-10-24-13-14;2*3-2(4,5)1(6)7/h1-3,10,13,15H,4-9,11-12H2;2*(H,6,7)
InChIKeyRYDMJTLSZSVJFN-UHFFFAOYSA-N
XLogP3.21
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(3S)-3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine
CID 97486436
4-[(3-methoxyphenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155826620
1-[3-(4-morpholin-4-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155842670
4-[(2-fluorophenyl)methyl]-3-(4-morpholin-4-ylpyrimidin-2-yl)morpholine
CID 131640087
(3R)-4-[(3-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine
CID 97486112
2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-pyridin-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832288
(3S)-4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine
CID 97484662
N-(2-methoxyethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840150
N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155846866
2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155844716
4-[2-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]morpholine;2,2,2-trifluoroacetic acid
CID 171693406
4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid)
CID 155842653

Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155827817) is 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(N2CCOCC2)nc(C2COCCN2Cc2ccsc2)n1.
What is the InChIKey of 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RYDMJTLSZSVJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.2C2HF3O2/c1-3-18-17(19-16(1)20-4-7-22-8-5-20)15-12-23-9-6-21(15)11-14-2-10-24-13-14;2*3-2(4,5)1(6)7/h1-3,10,13,15H,4-9,11-12H2;2*(H,6,7).
What are the key properties of 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)?
3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.50 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).