N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C18H17F3N4OS — CID 60503061

IUPACN-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)COc1ccc(CNc2ncnc3sc4c(c23)CCCC4)cn1
InChIInChI=1S/C18H17F3N4OS/c19-18(20,21)9-26-14-6-5-11(7-22-14)8-23-16-15-12-3-1-2-4-13(12)27-17(15)25-10-24-16/h5-7,10H,1-4,8-9H2,(H,23,24,25)
InChIKeyXWIRFEQZJBNGQG-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.52
Rot. Bonds5

About N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 60503061) has the molecular formula C18H17F3N4OS and a molecular weight of 394.42 g/mol. Its IUPAC name is N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID60503061
Molecular FormulaC18H17F3N4OS
Molecular Weight394.42 g/mol
Exact Mass394.11
IUPAC NameN-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)COc1ccc(CNc2ncnc3sc4c(c23)CCCC4)cn1
InChIInChI=1S/C18H17F3N4OS/c19-18(20,21)9-26-14-6-5-11(7-22-14)8-23-16-15-12-3-1-2-4-13(12)27-17(15)25-10-24-16/h5-7,10H,1-4,8-9H2,(H,23,24,25)
InChIKeyXWIRFEQZJBNGQG-UHFFFAOYSA-N
XLogP4.52
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 60503061) is N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is FC(F)(F)COc1ccc(CNc2ncnc3sc4c(c23)CCCC4)cn1.
What is the InChIKey of N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XWIRFEQZJBNGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS/c19-18(20,21)9-26-14-6-5-11(7-22-14)8-23-16-15-12-3-1-2-4-13(12)27-17(15)25-10-24-16/h5-7,10H,1-4,8-9H2,(H,23,24,25).
What are the key properties of N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 394.42 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 60503061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).