2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C23H28F6N4O5S — CID 155825090

IUPAC2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCCC3(COCCN(c4ncccn4)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS.2C2HF3O2/c1-16-4-5-17(25-16)12-22-9-2-6-19(13-22)14-23(10-11-24-15-19)18-20-7-3-8-21-18;2*3-2(4,5)1(6)7/h3-5,7-8H,2,6,9-15H2,1H3;2*(H,6,7)
InChIKeyHRSCJAKQOFGUPV-UHFFFAOYSA-N
MW586.56 g/mol
LogP4.23
Rot. Bonds3

About 2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825090) has the molecular formula C23H28F6N4O5S and a molecular weight of 586.56 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825090
Molecular FormulaC23H28F6N4O5S
Molecular Weight586.56 g/mol
Exact Mass586.17
IUPAC Name2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCCC3(COCCN(c4ncccn4)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS.2C2HF3O2/c1-16-4-5-17(25-16)12-22-9-2-6-19(13-22)14-23(10-11-24-15-19)18-20-7-3-8-21-18;2*3-2(4,5)1(6)7/h3-5,7-8H,2,6,9-15H2,1H3;2*(H,6,7)
InChIKeyHRSCJAKQOFGUPV-UHFFFAOYSA-N
XLogP4.23
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155825090) is 2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCCC3(COCCN(c4ncccn4)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HRSCJAKQOFGUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.2C2HF3O2/c1-16-4-5-17(25-16)12-22-9-2-6-19(13-22)14-23(10-11-24-15-19)18-20-7-3-8-21-18;2*3-2(4,5)1(6)7/h3-5,7-8H,2,6,9-15H2,1H3;2*(H,6,7).
What are the key properties of 2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.56 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).