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

C18H18F3N5O3S — CID 130234769

IUPAC[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
SMILESCC1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIInChI=1S/C18H18F3N5O3S/c1-10-16-23-13-4-3-12(30(2,28)29)7-14(13)26(16)6-5-25(10)17-22-8-11(9-27)15(24-17)18(19,20)21/h3-4,7-8,10,27H,5-6,9H2,1-2H3
InChIKeyVEUJMKCWBFLPBZ-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.32
Rot. Bonds3

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

[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol (PubChem CID 130234769) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is [2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
PubChem CID130234769
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC Name[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
SMILESCC1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIInChI=1S/C18H18F3N5O3S/c1-10-16-23-13-4-3-12(30(2,28)29)7-14(13)26(16)6-5-25(10)17-22-8-11(9-27)15(24-17)18(19,20)21/h3-4,7-8,10,27H,5-6,9H2,1-2H3
InChIKeyVEUJMKCWBFLPBZ-UHFFFAOYSA-N
XLogP2.32
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The IUPAC name of [2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol (CID 130234769) is [2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol.
What is the SMILES notation for [2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The canonical SMILES for [2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol is CC1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C(F)(F)F)n1.
What is the InChIKey of [2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The InChIKey is VEUJMKCWBFLPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c1-10-16-23-13-4-3-12(30(2,28)29)7-14(13)26(16)6-5-25(10)17-22-8-11(9-27)15(24-17)18(19,20)21/h3-4,7-8,10,27H,5-6,9H2,1-2H3.
What are the key properties of [2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol has a molecular weight of 441.44 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol is sourced from PubChem (CID 130234769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).