5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one

C19H23F3N4O3S — CID 135719657

IUPAC5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(NC2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[nH]c1=O
InChIInChI=1S/C19H23F3N4O3S/c1-3-14-12(2)23-18(25-17(14)27)24-13-8-10-26(11-9-13)30(28,29)16-7-5-4-6-15(16)19(20,21)22/h4-7,13H,3,8-11H2,1-2H3,(H2,23,24,25,27)
InChIKeyKVGQZKJMPPHZDS-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.92
Rot. Bonds5

About 5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one

5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one (PubChem CID 135719657) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one
PubChem CID135719657
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(NC2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[nH]c1=O
InChIInChI=1S/C19H23F3N4O3S/c1-3-14-12(2)23-18(25-17(14)27)24-13-8-10-26(11-9-13)30(28,29)16-7-5-4-6-15(16)19(20,21)22/h4-7,13H,3,8-11H2,1-2H3,(H2,23,24,25,27)
InChIKeyKVGQZKJMPPHZDS-UHFFFAOYSA-N
XLogP2.92
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one (CID 135719657) is 5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one is CCc1c(C)nc(NC2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[nH]c1=O.
What is the InChIKey of 5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is KVGQZKJMPPHZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3S/c1-3-14-12(2)23-18(25-17(14)27)24-13-8-10-26(11-9-13)30(28,29)16-7-5-4-6-15(16)19(20,21)22/h4-7,13H,3,8-11H2,1-2H3,(H2,23,24,25,27).
What are the key properties of 5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one?
5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 444.48 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135719657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).