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

C26H21F3N5O4S- — CID 149258818

IUPAC4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESO=C(Cc1ccc(Nc2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H22F3N5O4S/c27-26(28,29)38-23-10-6-18(7-11-23)15-22(35)14-17-4-8-19(9-5-17)31-24-12-13-30-25(33-24)32-20-2-1-3-21(16-20)34-39(36)37/h1-13,16,34H,14-15H2,(H,36,37)(H2,30,31,32,33)/p-1
InChIKeyAJYKVDJHZWJHDS-UHFFFAOYSA-M
MW556.55 g/mol
LogP5.42
Rot. Bonds11

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

4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine (PubChem CID 149258818) has the molecular formula C26H21F3N5O4S- and a molecular weight of 556.55 g/mol. Its IUPAC name is 4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine.

Molecular Properties

Compound Name4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
PubChem CID149258818
Molecular FormulaC26H21F3N5O4S-
Molecular Weight556.55 g/mol
Exact Mass556.13
IUPAC Name4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESO=C(Cc1ccc(Nc2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H22F3N5O4S/c27-26(28,29)38-23-10-6-18(7-11-23)15-22(35)14-17-4-8-19(9-5-17)31-24-12-13-30-25(33-24)32-20-2-1-3-21(16-20)34-39(36)37/h1-13,16,34H,14-15H2,(H,36,37)(H2,30,31,32,33)/p-1
InChIKeyAJYKVDJHZWJHDS-UHFFFAOYSA-M
XLogP5.42
TPSA128.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 55.42
H-Bond Donors ≤ 53
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-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The IUPAC name of 4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine (CID 149258818) is 4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine.
What is the SMILES notation for 4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The canonical SMILES for 4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine is O=C(Cc1ccc(Nc2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The InChIKey is AJYKVDJHZWJHDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22F3N5O4S/c27-26(28,29)38-23-10-6-18(7-11-23)15-22(35)14-17-4-8-19(9-5-17)31-24-12-13-30-25(33-24)32-20-2-1-3-21(16-20)34-39(36)37/h1-13,16,34H,14-15H2,(H,36,37)(H2,30,31,32,33)/p-1.
What are the key properties of 4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine has a molecular weight of 556.55 g/mol, XLogP of 5.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine is sourced from PubChem (CID 149258818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).