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

C20H23F6N5O6S — CID 155846860

IUPAC3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-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(C2COCCN2Cc2nccs2)n1
InChIInChI=1S/C16H21N5O2S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-3,10,13H,4-9,11-12H2;2*(H,6,7)
InChIKeyKNDFRYLKFUTCDT-UHFFFAOYSA-N
MW575.49 g/mol
LogP2.61
Rot. Bonds4

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

3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846860) has the molecular formula C20H23F6N5O6S and a molecular weight of 575.49 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155846860
Molecular FormulaC20H23F6N5O6S
Molecular Weight575.49 g/mol
Exact Mass575.13
IUPAC Name3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-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(C2COCCN2Cc2nccs2)n1
InChIInChI=1S/C16H21N5O2S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-3,10,13H,4-9,11-12H2;2*(H,6,7)
InChIKeyKNDFRYLKFUTCDT-UHFFFAOYSA-N
XLogP2.61
TPSA138.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

8-Pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743928
8-Pyrimidin-2-yl-4-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118744816
N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-(1,3-thiazol-2-yl)pyrimidin-4-amine
CID 132206736
4-[6-[4-[5-(Trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 133509233
2,2-Difluoro-3-[4-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
CID 138019275
9-(5-Ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827127
9-(5-Fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827577
11-Pyrimidin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155828476
(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155829068
N-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155831413
9-(5-Methylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155832567
4-[(4-Methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155834371

Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155846860) is 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;bis(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;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-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(C2COCCN2Cc2nccs2)n1.
What is the InChIKey of 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KNDFRYLKFUTCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-3,10,13H,4-9,11-12H2;2*(H,6,7).
What are the key properties of 3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)?
3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.49 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).