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

C29H25F3N5O4S- — CID 158369569

IUPAC4-[N-cyclopropyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)Cc1ccc(N(c2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)C2CC2)cc1
InChIInChI=1S/C29H26F3N5O4S/c30-29(31,32)41-26-12-6-20(7-13-26)17-25(38)16-19-4-8-23(9-5-19)37(24-10-11-24)27-14-15-33-28(35-27)34-21-2-1-3-22(18-21)36-42(39)40/h1-9,12-15,18,24,36H,10-11,16-17H2,(H,39,40)(H,33,34,35)/p-1
InChIKeyXOHDGQGWOKJTGX-UHFFFAOYSA-M
MW596.61 g/mol
LogP5.98
Rot. Bonds12

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

4-[N-cyclopropyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine (PubChem CID 158369569) has the molecular formula C29H25F3N5O4S- and a molecular weight of 596.61 g/mol. Its IUPAC name is 4-[N-cyclopropyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine.

Molecular Properties

Compound Name4-[N-cyclopropyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
PubChem CID158369569
Molecular FormulaC29H25F3N5O4S-
Molecular Weight596.61 g/mol
Exact Mass596.16
IUPAC Name4-[N-cyclopropyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)Cc1ccc(N(c2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)C2CC2)cc1
InChIInChI=1S/C29H26F3N5O4S/c30-29(31,32)41-26-12-6-20(7-13-26)17-25(38)16-19-4-8-23(9-5-19)37(24-10-11-24)27-14-15-33-28(35-27)34-21-2-1-3-22(18-21)36-42(39)40/h1-9,12-15,18,24,36H,10-11,16-17H2,(H,39,40)(H,33,34,35)/p-1
InChIKeyXOHDGQGWOKJTGX-UHFFFAOYSA-M
XLogP5.98
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 55.98
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-cyclopropyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The IUPAC name of 4-[N-cyclopropyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine (CID 158369569) is 4-[N-cyclopropyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine.
What is the SMILES notation for 4-[N-cyclopropyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The canonical SMILES for 4-[N-cyclopropyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine is O=C(Cc1ccc(OC(F)(F)F)cc1)Cc1ccc(N(c2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)C2CC2)cc1.
What is the InChIKey of 4-[N-cyclopropyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The InChIKey is XOHDGQGWOKJTGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H26F3N5O4S/c30-29(31,32)41-26-12-6-20(7-13-26)17-25(38)16-19-4-8-23(9-5-19)37(24-10-11-24)27-14-15-33-28(35-27)34-21-2-1-3-22(18-21)36-42(39)40/h1-9,12-15,18,24,36H,10-11,16-17H2,(H,39,40)(H,33,34,35)/p-1.
What are the key properties of 4-[N-cyclopropyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
4-[N-cyclopropyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine has a molecular weight of 596.61 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyclopropyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine is sourced from PubChem (CID 158369569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).