7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole

C19H22F3N5O2S — CID 162594594

IUPAC7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
SMILESCCCN1C=CC(C(F)(F)F)=NC1N1CCn2c(nc3ccc(S(C)(=O)=O)cc32)C1
InChIInChI=1S/C19H22F3N5O2S/c1-3-7-25-8-6-16(19(20,21)22)24-18(25)26-9-10-27-15-11-13(30(2,28)29)4-5-14(15)23-17(27)12-26/h4-6,8,11,18H,3,7,9-10,12H2,1-2H3
InChIKeyFRQZPJSWLGLZHI-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.78
Rot. Bonds4

About 7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole

7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole (PubChem CID 162594594) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is 7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole.

Molecular Properties

Compound Name7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
PubChem CID162594594
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC Name7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
SMILESCCCN1C=CC(C(F)(F)F)=NC1N1CCn2c(nc3ccc(S(C)(=O)=O)cc32)C1
InChIInChI=1S/C19H22F3N5O2S/c1-3-7-25-8-6-16(19(20,21)22)24-18(25)26-9-10-27-15-11-13(30(2,28)29)4-5-14(15)23-17(27)12-26/h4-6,8,11,18H,3,7,9-10,12H2,1-2H3
InChIKeyFRQZPJSWLGLZHI-UHFFFAOYSA-N
XLogP2.78
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The IUPAC name of 7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole (CID 162594594) is 7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole.
What is the SMILES notation for 7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The canonical SMILES for 7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole is CCCN1C=CC(C(F)(F)F)=NC1N1CCn2c(nc3ccc(S(C)(=O)=O)cc32)C1.
What is the InChIKey of 7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The InChIKey is FRQZPJSWLGLZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c1-3-7-25-8-6-16(19(20,21)22)24-18(25)26-9-10-27-15-11-13(30(2,28)29)4-5-14(15)23-17(27)12-26/h4-6,8,11,18H,3,7,9-10,12H2,1-2H3.
What are the key properties of 7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole has a molecular weight of 441.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-2-[1-propyl-4-(trifluoromethyl)-2H-pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole is sourced from PubChem (CID 162594594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).