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

C20H22F3N5O3S — CID 130234706

IUPAC2-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
SMILESCC1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1
InChIInChI=1S/C20H22F3N5O3S/c1-11-17-25-14-6-5-12(32(4,30)31)9-15(14)28(17)8-7-27(11)18-24-10-13(19(2,3)29)16(26-18)20(21,22)23/h5-6,9-11,29H,7-8H2,1-4H3
InChIKeyXRZSNUIEIBTKOZ-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.06
Rot. Bonds3

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

2-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol (PubChem CID 130234706) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
PubChem CID130234706
Molecular FormulaC20H22F3N5O3S
Molecular Weight469.49 g/mol
Exact Mass469.14
IUPAC Name2-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
SMILESCC1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1
InChIInChI=1S/C20H22F3N5O3S/c1-11-17-25-14-6-5-12(32(4,30)31)9-15(14)28(17)8-7-27(11)18-24-10-13(19(2,3)29)16(26-18)20(21,22)23/h5-6,9-11,29H,7-8H2,1-4H3
InChIKeyXRZSNUIEIBTKOZ-UHFFFAOYSA-N
XLogP3.06
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methyl-7-methylsulfonyl-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-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol (CID 130234706) is 2-[2-(1-methyl-7-methylsulfonyl-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-(1-methyl-7-methylsulfonyl-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-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol is CC1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1.
What is the InChIKey of 2-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?
The InChIKey is XRZSNUIEIBTKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3S/c1-11-17-25-14-6-5-12(32(4,30)31)9-15(14)28(17)8-7-27(11)18-24-10-13(19(2,3)29)16(26-18)20(21,22)23/h5-6,9-11,29H,7-8H2,1-4H3.
What are the key properties of 2-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?
2-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol has a molecular weight of 469.49 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol is sourced from PubChem (CID 130234706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).