6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

C18H25F3N4O3S — CID 155860029

IUPAC6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(N2CC3(CC(OCC4CC4)CS3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4OS.C2HF3O2/c1-19(2)14-5-15(18-11-17-14)20-9-16(10-20)6-13(8-22-16)21-7-12-3-4-12;3-2(4,5)1(6)7/h5,11-13H,3-4,6-10H2,1-2H3;(H,6,7)
InChIKeyMONXNECPBZUPDT-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.67
Rot. Bonds5

About 6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155860029) has the molecular formula C18H25F3N4O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155860029
Molecular FormulaC18H25F3N4O3S
Molecular Weight434.48 g/mol
Exact Mass434.16
IUPAC Name6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(N2CC3(CC(OCC4CC4)CS3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4OS.C2HF3O2/c1-19(2)14-5-15(18-11-17-14)20-9-16(10-20)6-13(8-22-16)21-7-12-3-4-12;3-2(4,5)1(6)7/h5,11-13H,3-4,6-10H2,1-2H3;(H,6,7)
InChIKeyMONXNECPBZUPDT-UHFFFAOYSA-N
XLogP2.67
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 155860029) is 6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is CN(C)c1cc(N2CC3(CC(OCC4CC4)CS3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MONXNECPBZUPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS.C2HF3O2/c1-19(2)14-5-15(18-11-17-14)20-9-16(10-20)6-13(8-22-16)21-7-12-3-4-12;3-2(4,5)1(6)7/h5,11-13H,3-4,6-10H2,1-2H3;(H,6,7).
What are the key properties of 6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 434.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).