4-[N-methyl-4-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine

C27H24F3N6O4S- — CID 157412100

IUPAC4-[N-methyl-4-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESCN(C(=O)Cc1ccc(OC(F)(F)F)cc1)c1ccc(N(C)c2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1
InChIInChI=1S/C27H25F3N6O4S/c1-35(24-14-15-31-26(33-24)32-19-4-3-5-20(17-19)34-41(38)39)21-8-10-22(11-9-21)36(2)25(37)16-18-6-12-23(13-7-18)40-27(28,29)30/h3-15,17,34H,16H2,1-2H3,(H,38,39)(H,31,32,33)/p-1
InChIKeySISMEECNFLRBCT-UHFFFAOYSA-M
MW585.59 g/mol
LogP5.30
Rot. Bonds10

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

4-[N-methyl-4-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine (PubChem CID 157412100) has the molecular formula C27H24F3N6O4S- and a molecular weight of 585.59 g/mol. Its IUPAC name is 4-[N-methyl-4-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine.

Molecular Properties

Compound Name4-[N-methyl-4-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
PubChem CID157412100
Molecular FormulaC27H24F3N6O4S-
Molecular Weight585.59 g/mol
Exact Mass585.15
IUPAC Name4-[N-methyl-4-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESCN(C(=O)Cc1ccc(OC(F)(F)F)cc1)c1ccc(N(C)c2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1
InChIInChI=1S/C27H25F3N6O4S/c1-35(24-14-15-31-26(33-24)32-19-4-3-5-20(17-19)34-41(38)39)21-8-10-22(11-9-21)36(2)25(37)16-18-6-12-23(13-7-18)40-27(28,29)30/h3-15,17,34H,16H2,1-2H3,(H,38,39)(H,31,32,33)/p-1
InChIKeySISMEECNFLRBCT-UHFFFAOYSA-M
XLogP5.30
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.59
LogP ≤ 55.30
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-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The IUPAC name of 4-[N-methyl-4-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine (CID 157412100) is 4-[N-methyl-4-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine.
What is the SMILES notation for 4-[N-methyl-4-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The canonical SMILES for 4-[N-methyl-4-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine is CN(C(=O)Cc1ccc(OC(F)(F)F)cc1)c1ccc(N(C)c2ccnc(Nc3cccc(NS(=O)[O-])c3)n2)cc1.
What is the InChIKey of 4-[N-methyl-4-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The InChIKey is SISMEECNFLRBCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25F3N6O4S/c1-35(24-14-15-31-26(33-24)32-19-4-3-5-20(17-19)34-41(38)39)21-8-10-22(11-9-21)36(2)25(37)16-18-6-12-23(13-7-18)40-27(28,29)30/h3-15,17,34H,16H2,1-2H3,(H,38,39)(H,31,32,33)/p-1.
What are the key properties of 4-[N-methyl-4-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
4-[N-methyl-4-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine has a molecular weight of 585.59 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-methyl-4-[methyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine is sourced from PubChem (CID 157412100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).