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

C27H24F3N5O4S — CID 158334206

IUPAC4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2ccccc2NS(=O)O)n1
InChIInChI=1S/C27H24F3N5O4S/c1-35(25-14-15-31-26(33-25)32-23-4-2-3-5-24(23)34-40(37)38)20-10-6-18(7-11-20)16-21(36)17-19-8-12-22(13-9-19)39-27(28,29)30/h2-15,34H,16-17H2,1H3,(H,37,38)(H,31,32,33)
InChIKeyAKIMVQOXFQKKPF-UHFFFAOYSA-N
MW571.58 g/mol
LogP5.79
Rot. Bonds11

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

4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine (PubChem CID 158334206) has the molecular formula C27H24F3N5O4S and a molecular weight of 571.58 g/mol. Its IUPAC name is 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine.

Molecular Properties

Compound Name4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine
PubChem CID158334206
Molecular FormulaC27H24F3N5O4S
Molecular Weight571.58 g/mol
Exact Mass571.15
IUPAC Name4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2ccccc2NS(=O)O)n1
InChIInChI=1S/C27H24F3N5O4S/c1-35(25-14-15-31-26(33-25)32-23-4-2-3-5-24(23)34-40(37)38)20-10-6-18(7-11-20)16-21(36)17-19-8-12-22(13-9-19)39-27(28,29)30/h2-15,34H,16-17H2,1H3,(H,37,38)(H,31,32,33)
InChIKeyAKIMVQOXFQKKPF-UHFFFAOYSA-N
XLogP5.79
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 160740870
4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
CID 162052260
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
2-N-(2-ethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902024
1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
CID 159344321
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-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one
CID 149217520
4-N-methyl-4-N-phenyl-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112902028
1-(4-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 63841534
methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902069
N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118034141
N-[4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902066

Frequently Asked Questions

What is the IUPAC name of 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine?
The IUPAC name of 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine (CID 158334206) is 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine.
What is the SMILES notation for 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine?
The canonical SMILES for 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine is CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2ccccc2NS(=O)O)n1.
What is the InChIKey of 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine?
The InChIKey is AKIMVQOXFQKKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4S/c1-35(25-14-15-31-26(33-25)32-23-4-2-3-5-24(23)34-40(37)38)20-10-6-18(7-11-20)16-21(36)17-19-8-12-22(13-9-19)39-27(28,29)30/h2-15,34H,16-17H2,1H3,(H,37,38)(H,31,32,33).
What are the key properties of 4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine?
4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine has a molecular weight of 571.58 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-[2-(sulfinoamino)anilino]pyrimidine is sourced from PubChem (CID 158334206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).