4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O5S — CID 155834371

IUPAC4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1CCOCC1c1nccc(N2CCCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-13-15(24-12-19-13)10-22-8-9-23-11-14(22)17-18-5-4-16(20-17)21-6-2-3-7-21;2*3-2(4,5)1(6)7/h4-5,12,14H,2-3,6-11H2,1H3;2*(H,6,7)
InChIKeyNWLFQZYMBCOELH-UHFFFAOYSA-N
MW573.52 g/mol
LogP3.68
Rot. Bonds4

About 4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)

4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834371) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155834371
Molecular FormulaC21H25F6N5O5S
Molecular Weight573.52 g/mol
Exact Mass573.15
IUPAC Name4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1CCOCC1c1nccc(N2CCCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-13-15(24-12-19-13)10-22-8-9-23-11-14(22)17-18-5-4-16(20-17)21-6-2-3-7-21;2*3-2(4,5)1(6)7/h4-5,12,14H,2-3,6-11H2,1H3;2*(H,6,7)
InChIKeyNWLFQZYMBCOELH-UHFFFAOYSA-N
XLogP3.68
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CCOCC1c1nccc(N2CCCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NWLFQZYMBCOELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-13-15(24-12-19-13)10-22-8-9-23-11-14(22)17-18-5-4-16(20-17)21-6-2-3-7-21;2*3-2(4,5)1(6)7/h4-5,12,14H,2-3,6-11H2,1H3;2*(H,6,7).
What are the key properties of 4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.52 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).