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

C27H23F3N5O4S- — CID 158482546

IUPAC4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-(sulfinatoamino)anilino]pyrimidine
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2ccc(NS(=O)[O-])cc2)n1
InChIInChI=1S/C27H24F3N5O4S/c1-35(25-14-15-31-26(33-25)32-20-6-8-21(9-7-20)34-40(37)38)22-10-2-18(3-11-22)16-23(36)17-19-4-12-24(13-5-19)39-27(28,29)30/h2-15,34H,16-17H2,1H3,(H,37,38)(H,31,32,33)/p-1
InChIKeyHLBSEDZZFUFAMR-UHFFFAOYSA-M
MW570.57 g/mol
LogP5.45
Rot. Bonds11

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

4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-(sulfinatoamino)anilino]pyrimidine (PubChem CID 158482546) has the molecular formula C27H23F3N5O4S- and a molecular weight of 570.57 g/mol. Its IUPAC name is 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-(sulfinatoamino)anilino]pyrimidine.

Molecular Properties

Compound Name4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-(sulfinatoamino)anilino]pyrimidine
PubChem CID158482546
Molecular FormulaC27H23F3N5O4S-
Molecular Weight570.57 g/mol
Exact Mass570.14
IUPAC Name4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-(sulfinatoamino)anilino]pyrimidine
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2ccc(NS(=O)[O-])cc2)n1
InChIInChI=1S/C27H24F3N5O4S/c1-35(25-14-15-31-26(33-25)32-20-6-8-21(9-7-20)34-40(37)38)22-10-2-18(3-11-22)16-23(36)17-19-4-12-24(13-5-19)39-27(28,29)30/h2-15,34H,16-17H2,1H3,(H,37,38)(H,31,32,33)/p-1
InChIKeyHLBSEDZZFUFAMR-UHFFFAOYSA-M
XLogP5.45
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 55.45
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-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-(sulfinatoamino)anilino]pyrimidine?
The IUPAC name of 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-(sulfinatoamino)anilino]pyrimidine (CID 158482546) is 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-(sulfinatoamino)anilino]pyrimidine.
What is the SMILES notation for 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-(sulfinatoamino)anilino]pyrimidine?
The canonical SMILES for 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-(sulfinatoamino)anilino]pyrimidine is CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2ccc(NS(=O)[O-])cc2)n1.
What is the InChIKey of 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-(sulfinatoamino)anilino]pyrimidine?
The InChIKey is HLBSEDZZFUFAMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24F3N5O4S/c1-35(25-14-15-31-26(33-25)32-20-6-8-21(9-7-20)34-40(37)38)22-10-2-18(3-11-22)16-23(36)17-19-4-12-24(13-5-19)39-27(28,29)30/h2-15,34H,16-17H2,1H3,(H,37,38)(H,31,32,33)/p-1.
What are the key properties of 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-(sulfinatoamino)anilino]pyrimidine?
4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-(sulfinatoamino)anilino]pyrimidine has a molecular weight of 570.57 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-(sulfinatoamino)anilino]pyrimidine is sourced from PubChem (CID 158482546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).