N-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C21H16BrF3N4OS — CID 166636382

IUPACN-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc(C(F)(F)F)nc(SCc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C21H16BrF3N4OS/c1-2-19(30)27-16-5-3-4-15(10-16)26-18-11-17(21(23,24)25)28-20(29-18)31-12-13-6-8-14(22)9-7-13/h2-11H,1,12H2,(H,27,30)(H,26,28,29)
InChIKeyPIZVVHBGHGAZHV-UHFFFAOYSA-N
MW509.35 g/mol
LogP6.42
Rot. Bonds7

About N-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 166636382) has the molecular formula C21H16BrF3N4OS and a molecular weight of 509.35 g/mol. Its IUPAC name is N-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID166636382
Molecular FormulaC21H16BrF3N4OS
Molecular Weight509.35 g/mol
Exact Mass508.02
IUPAC NameN-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc(C(F)(F)F)nc(SCc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C21H16BrF3N4OS/c1-2-19(30)27-16-5-3-4-15(10-16)26-18-11-17(21(23,24)25)28-20(29-18)31-12-13-6-8-14(22)9-7-13/h2-11H,1,12H2,(H,27,30)(H,26,28,29)
InChIKeyPIZVVHBGHGAZHV-UHFFFAOYSA-N
XLogP6.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.35
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 166636382) is N-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2cc(C(F)(F)F)nc(SCc3ccc(Br)cc3)n2)c1.
What is the InChIKey of N-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is PIZVVHBGHGAZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N4OS/c1-2-19(30)27-16-5-3-4-15(10-16)26-18-11-17(21(23,24)25)28-20(29-18)31-12-13-6-8-14(22)9-7-13/h2-11H,1,12H2,(H,27,30)(H,26,28,29).
What are the key properties of N-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 509.35 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 166636382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).