2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H23F3N4OS — CID 2106372

IUPAC2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C22H23F3N4OS/c23-22(24,25)14-4-3-5-15(12-14)26-20-19-16-6-1-2-7-17(16)31-21(19)28-18(27-20)13-29-8-10-30-11-9-29/h3-5,12H,1-2,6-11,13H2,(H,26,27,28)
InChIKeySYFXAHCJDXMARM-UHFFFAOYSA-N
MW448.51 g/mol
LogP5.16
Rot. Bonds4

About 2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 2106372) has the molecular formula C22H23F3N4OS and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID2106372
Molecular FormulaC22H23F3N4OS
Molecular Weight448.51 g/mol
Exact Mass448.15
IUPAC Name2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C22H23F3N4OS/c23-22(24,25)14-4-3-5-15(12-14)26-20-19-16-6-1-2-7-17(16)31-21(19)28-18(27-20)13-29-8-10-30-11-9-29/h3-5,12H,1-2,6-11,13H2,(H,26,27,28)
InChIKeySYFXAHCJDXMARM-UHFFFAOYSA-N
XLogP5.16
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 2106372) is 2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1.
What is the InChIKey of 2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SYFXAHCJDXMARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4OS/c23-22(24,25)14-4-3-5-15(12-14)26-20-19-16-6-1-2-7-17(16)31-21(19)28-18(27-20)13-29-8-10-30-11-9-29/h3-5,12H,1-2,6-11,13H2,(H,26,27,28).
What are the key properties of 2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 448.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2106372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).