2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol

C22H26F3N5OS — CID 142489069

IUPAC2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
SMILESCSc1ccc2nc3n(c2c1)CCN(c1ncc(C(C)(C)O)c(C(F)(F)F)n1)C3C(C)C
InChIInChI=1S/C22H26F3N5OS/c1-12(2)17-19-27-15-7-6-13(32-5)10-16(15)29(19)8-9-30(17)20-26-11-14(21(3,4)31)18(28-20)22(23,24)25/h6-7,10-12,17,31H,8-9H2,1-5H3
InChIKeyJFAKUURTKUXZSY-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.01
Rot. Bonds4

About 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol

2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol (PubChem CID 142489069) has the molecular formula C22H26F3N5OS and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
PubChem CID142489069
Molecular FormulaC22H26F3N5OS
Molecular Weight465.55 g/mol
Exact Mass465.18
IUPAC Name2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
SMILESCSc1ccc2nc3n(c2c1)CCN(c1ncc(C(C)(C)O)c(C(F)(F)F)n1)C3C(C)C
InChIInChI=1S/C22H26F3N5OS/c1-12(2)17-19-27-15-7-6-13(32-5)10-16(15)29(19)8-9-30(17)20-26-11-14(21(3,4)31)18(28-20)22(23,24)25/h6-7,10-12,17,31H,8-9H2,1-5H3
InChIKeyJFAKUURTKUXZSY-UHFFFAOYSA-N
XLogP5.01
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?
The IUPAC name of 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol (CID 142489069) is 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol.
What is the SMILES notation for 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?
The canonical SMILES for 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol is CSc1ccc2nc3n(c2c1)CCN(c1ncc(C(C)(C)O)c(C(F)(F)F)n1)C3C(C)C.
What is the InChIKey of 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?
The InChIKey is JFAKUURTKUXZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5OS/c1-12(2)17-19-27-15-7-6-13(32-5)10-16(15)29(19)8-9-30(17)20-26-11-14(21(3,4)31)18(28-20)22(23,24)25/h6-7,10-12,17,31H,8-9H2,1-5H3.
What are the key properties of 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?
2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol has a molecular weight of 465.55 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol is sourced from PubChem (CID 142489069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).