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

C19H18F3N5O3S — CID 130234709

IUPAC1-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C)nc1C(F)(F)F
InChIInChI=1S/C19H18F3N5O3S/c1-10-17-24-14-5-4-12(31(3,29)30)8-15(14)27(17)7-6-26(10)18-23-9-13(11(2)28)16(25-18)19(20,21)22/h4-5,8-10H,6-7H2,1-3H3
InChIKeyLYIXBIVBUUANCJ-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.03
Rot. Bonds3

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

1-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (PubChem CID 130234709) has the molecular formula C19H18F3N5O3S and a molecular weight of 453.45 g/mol. Its IUPAC name is 1-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
PubChem CID130234709
Molecular FormulaC19H18F3N5O3S
Molecular Weight453.45 g/mol
Exact Mass453.11
IUPAC Name1-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C)nc1C(F)(F)F
InChIInChI=1S/C19H18F3N5O3S/c1-10-17-24-14-5-4-12(31(3,29)30)8-15(14)27(17)7-6-26(10)18-23-9-13(11(2)28)16(25-18)19(20,21)22/h4-5,8-10H,6-7H2,1-3H3
InChIKeyLYIXBIVBUUANCJ-UHFFFAOYSA-N
XLogP3.03
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (CID 130234709) is 1-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C)nc1C(F)(F)F.
What is the InChIKey of 1-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The InChIKey is LYIXBIVBUUANCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3S/c1-10-17-24-14-5-4-12(31(3,29)30)8-15(14)27(17)7-6-26(10)18-23-9-13(11(2)28)16(25-18)19(20,21)22/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 1-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
1-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone has a molecular weight of 453.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methyl-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 130234709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).