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

C29H27F3N5O4S- — CID 162052260

IUPAC4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESCN(c1ccc(CC(=O)C(C)(C)c2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(NS(=O)[O-])c2)n1
InChIInChI=1S/C29H28F3N5O4S/c1-28(2,20-9-13-24(14-10-20)41-29(30,31)32)25(38)17-19-7-11-23(12-8-19)37(3)26-15-16-33-27(35-26)34-21-5-4-6-22(18-21)36-42(39)40/h4-16,18,36H,17H2,1-3H3,(H,39,40)(H,33,34,35)/p-1
InChIKeyZRMXFYKPBAPYRG-UHFFFAOYSA-M
MW598.63 g/mol
LogP6.18
Rot. Bonds11

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

4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine (PubChem CID 162052260) has the molecular formula C29H27F3N5O4S- and a molecular weight of 598.63 g/mol. Its IUPAC name is 4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine.

Molecular Properties

Compound Name4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
PubChem CID162052260
Molecular FormulaC29H27F3N5O4S-
Molecular Weight598.63 g/mol
Exact Mass598.17
IUPAC Name4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESCN(c1ccc(CC(=O)C(C)(C)c2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(NS(=O)[O-])c2)n1
InChIInChI=1S/C29H28F3N5O4S/c1-28(2,20-9-13-24(14-10-20)41-29(30,31)32)25(38)17-19-7-11-23(12-8-19)37(3)26-15-16-33-27(35-26)34-21-5-4-6-22(18-21)36-42(39)40/h4-16,18,36H,17H2,1-3H3,(H,39,40)(H,33,34,35)/p-1
InChIKeyZRMXFYKPBAPYRG-UHFFFAOYSA-M
XLogP6.18
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine
CID 157495271
4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine
CID 158334206
4-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 160740870
2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
CID 158542760
1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 159478859
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one
CID 149217520
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one
CID 159689692
4-N-(2-chloropyrimidin-4-yl)-4-N-methyl-1-N-[2-methyl-2-[4-(trifluoromethoxy)phenyl]propyl]benzene-1,4-diamine
CID 144959204
1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
CID 159344321
[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium
CID 144959182
1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10289716
S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
CID 123513402

Frequently Asked Questions

What is the IUPAC name of 4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The IUPAC name of 4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine (CID 162052260) is 4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine.
What is the SMILES notation for 4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The canonical SMILES for 4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine is CN(c1ccc(CC(=O)C(C)(C)c2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(NS(=O)[O-])c2)n1.
What is the InChIKey of 4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The InChIKey is ZRMXFYKPBAPYRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28F3N5O4S/c1-28(2,20-9-13-24(14-10-20)41-29(30,31)32)25(38)17-19-7-11-23(12-8-19)37(3)26-15-16-33-27(35-26)34-21-5-4-6-22(18-21)36-42(39)40/h4-16,18,36H,17H2,1-3H3,(H,39,40)(H,33,34,35)/p-1.
What are the key properties of 4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine has a molecular weight of 598.63 g/mol, XLogP of 6.18, 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-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine is sourced from PubChem (CID 162052260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).