3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid

C18H22F3N5O4S — CID 171695307

IUPAC3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(N2CCOCC2)nc(C2COCCN2Cc2nccs2)n1
InChIInChI=1S/C16H21N5O2S.C2HF3O2/c1-2-18-16(19-14(1)20-4-7-22-8-5-20)13-12-23-9-6-21(13)11-15-17-3-10-24-15;3-2(4,5)1(6)7/h1-3,10,13H,4-9,11-12H2;(H,6,7)
InChIKeyFCNXKECNYYDLGH-UHFFFAOYSA-N
MW461.47 g/mol
LogP1.98
Rot. Bonds4

About 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid

3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid (PubChem CID 171695307) has the molecular formula C18H22F3N5O4S and a molecular weight of 461.47 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid
PubChem CID171695307
Molecular FormulaC18H22F3N5O4S
Molecular Weight461.47 g/mol
Exact Mass461.13
IUPAC Name3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(N2CCOCC2)nc(C2COCCN2Cc2nccs2)n1
InChIInChI=1S/C16H21N5O2S.C2HF3O2/c1-2-18-16(19-14(1)20-4-7-22-8-5-20)13-12-23-9-6-21(13)11-15-17-3-10-24-15;3-2(4,5)1(6)7/h1-3,10,13H,4-9,11-12H2;(H,6,7)
InChIKeyFCNXKECNYYDLGH-UHFFFAOYSA-N
XLogP1.98
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid (CID 171695307) is 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(N2CCOCC2)nc(C2COCCN2Cc2nccs2)n1.
What is the InChIKey of 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is FCNXKECNYYDLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S.C2HF3O2/c1-2-18-16(19-14(1)20-4-7-22-8-5-20)13-12-23-9-6-21(13)11-15-17-3-10-24-15;3-2(4,5)1(6)7/h1-3,10,13H,4-9,11-12H2;(H,6,7).
What are the key properties of 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid?
3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 461.47 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 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-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).