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

C18H21F3N4O3S — CID 135674375

IUPAC4,5-dimethyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one
SMILESCc1nc(NC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)[nH]c(=O)c1C
InChIInChI=1S/C18H21F3N4O3S/c1-11-12(2)22-17(24-16(11)26)23-14-7-9-25(10-8-14)29(27,28)15-5-3-13(4-6-15)18(19,20)21/h3-6,14H,7-10H2,1-2H3,(H2,22,23,24,26)
InChIKeyMLDHMFDXNBASHL-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.67
Rot. Bonds4

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

4,5-dimethyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one (PubChem CID 135674375) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one
PubChem CID135674375
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name4,5-dimethyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one
SMILESCc1nc(NC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)[nH]c(=O)c1C
InChIInChI=1S/C18H21F3N4O3S/c1-11-12(2)22-17(24-16(11)26)23-14-7-9-25(10-8-14)29(27,28)15-5-3-13(4-6-15)18(19,20)21/h3-6,14H,7-10H2,1-2H3,(H2,22,23,24,26)
InChIKeyMLDHMFDXNBASHL-UHFFFAOYSA-N
XLogP2.67
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dimethyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one (CID 135674375) is 4,5-dimethyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dimethyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dimethyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one is Cc1nc(NC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)[nH]c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is MLDHMFDXNBASHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-11-12(2)22-17(24-16(11)26)23-14-7-9-25(10-8-14)29(27,28)15-5-3-13(4-6-15)18(19,20)21/h3-6,14H,7-10H2,1-2H3,(H2,22,23,24,26).
What are the key properties of 4,5-dimethyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one?
4,5-dimethyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 430.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135674375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).