ethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide

C21H24F3N3OS2 — CID 168904896

IUPACethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1nc(SC#CC)c(C)c(-c2ccc(S(F)(F)F)cc2)n1.CC
InChIInChI=1S/C19H18F3N3OS2.C2H6/c1-5-11-27-19-13(3)18(14-7-9-15(10-8-14)28(20,21)22)23-16(24-19)12-25(4)17(26)6-2;1-2/h6-10H,2,12H2,1,3-4H3;1-2H3
InChIKeyXGDYXOORGGMJHE-UHFFFAOYSA-N
MW455.57 g/mol
LogP6.51
Rot. Bonds6

About ethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide

ethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide (PubChem CID 168904896) has the molecular formula C21H24F3N3OS2 and a molecular weight of 455.57 g/mol. Its IUPAC name is ethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Nameethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide
PubChem CID168904896
Molecular FormulaC21H24F3N3OS2
Molecular Weight455.57 g/mol
Exact Mass455.13
IUPAC Nameethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1nc(SC#CC)c(C)c(-c2ccc(S(F)(F)F)cc2)n1.CC
InChIInChI=1S/C19H18F3N3OS2.C2H6/c1-5-11-27-19-13(3)18(14-7-9-15(10-8-14)28(20,21)22)23-16(24-19)12-25(4)17(26)6-2;1-2/h6-10H,2,12H2,1,3-4H3;1-2H3
InChIKeyXGDYXOORGGMJHE-UHFFFAOYSA-N
XLogP6.51
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide?
The IUPAC name of ethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide (CID 168904896) is ethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for ethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide?
The canonical SMILES for ethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide is C=CC(=O)N(C)Cc1nc(SC#CC)c(C)c(-c2ccc(S(F)(F)F)cc2)n1.CC.
What is the InChIKey of ethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide?
The InChIKey is XGDYXOORGGMJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS2.C2H6/c1-5-11-27-19-13(3)18(14-7-9-15(10-8-14)28(20,21)22)23-16(24-19)12-25(4)17(26)6-2;1-2/h6-10H,2,12H2,1,3-4H3;1-2H3.
What are the key properties of ethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide?
ethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide has a molecular weight of 455.57 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoro-λ4-sulfanyl)phenyl]pyrimidin-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 168904896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).