4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine

C28H25F3N5O4S- — CID 147868033

IUPAC4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESCCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(NS(=O)[O-])c2)n1
InChIInChI=1S/C28H26F3N5O4S/c1-2-36(26-14-15-32-27(34-26)33-21-4-3-5-22(18-21)35-41(38)39)23-10-6-19(7-11-23)16-24(37)17-20-8-12-25(13-9-20)40-28(29,30)31/h3-15,18,35H,2,16-17H2,1H3,(H,38,39)(H,32,33,34)/p-1
InChIKeyGXUBTQBIHNUMAC-UHFFFAOYSA-M
MW584.60 g/mol
LogP5.84
Rot. Bonds12

About 4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine

4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine (PubChem CID 147868033) has the molecular formula C28H25F3N5O4S- and a molecular weight of 584.60 g/mol. Its IUPAC name is 4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine.

Molecular Properties

Compound Name4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
PubChem CID147868033
Molecular FormulaC28H25F3N5O4S-
Molecular Weight584.60 g/mol
Exact Mass584.16
IUPAC Name4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESCCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(NS(=O)[O-])c2)n1
InChIInChI=1S/C28H26F3N5O4S/c1-2-36(26-14-15-32-27(34-26)33-21-4-3-5-22(18-21)35-41(38)39)23-10-6-19(7-11-23)16-24(37)17-20-8-12-25(13-9-20)40-28(29,30)31/h3-15,18,35H,2,16-17H2,1H3,(H,38,39)(H,32,33,34)/p-1
InChIKeyGXUBTQBIHNUMAC-UHFFFAOYSA-M
XLogP5.84
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The IUPAC name of 4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine (CID 147868033) is 4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine.
What is the SMILES notation for 4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The canonical SMILES for 4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine is CCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(NS(=O)[O-])c2)n1.
What is the InChIKey of 4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The InChIKey is GXUBTQBIHNUMAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26F3N5O4S/c1-2-36(26-14-15-32-27(34-26)33-21-4-3-5-22(18-21)35-41(38)39)23-10-6-19(7-11-23)16-24(37)17-20-8-12-25(13-9-20)40-28(29,30)31/h3-15,18,35H,2,16-17H2,1H3,(H,38,39)(H,32,33,34)/p-1.
What are the key properties of 4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine has a molecular weight of 584.60 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-ethyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine is sourced from PubChem (CID 147868033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).