2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine

C22H24F3N6O2S- — CID 90091862

IUPAC2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
SMILESCNCc1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3CN(C)S(=O)[O-])n2)cc1
InChIInChI=1S/C22H25F3N6O2S/c1-26-11-15-7-9-18(10-8-15)29-21-28-13-19(22(23,24)25)20(30-21)27-12-16-5-3-4-6-17(16)14-31(2)34(32)33/h3-10,13,26H,11-12,14H2,1-2H3,(H,32,33)(H2,27,28,29,30)/p-1
InChIKeyJEWGKWFBSCZGOP-UHFFFAOYSA-M
MW493.54 g/mol
LogP3.80
Rot. Bonds10

About 2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine

2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine (PubChem CID 90091862) has the molecular formula C22H24F3N6O2S- and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
PubChem CID90091862
Molecular FormulaC22H24F3N6O2S-
Molecular Weight493.54 g/mol
Exact Mass493.16
IUPAC Name2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
SMILESCNCc1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3CN(C)S(=O)[O-])n2)cc1
InChIInChI=1S/C22H25F3N6O2S/c1-26-11-15-7-9-18(10-8-15)29-21-28-13-19(22(23,24)25)20(30-21)27-12-16-5-3-4-6-17(16)14-31(2)34(32)33/h3-10,13,26H,11-12,14H2,1-2H3,(H,32,33)(H2,27,28,29,30)/p-1
InChIKeyJEWGKWFBSCZGOP-UHFFFAOYSA-M
XLogP3.80
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.80
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

2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 70997294
N-[3-[[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 123417886
4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198
1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol
CID 162545702
N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide
CID 90868413
N-[3-[[[2-(4-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 58293078
[4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480056
2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 143813281
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 123946120
CID 162586721
CID 162586721
N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91409822
N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide
CID 91418047

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine (CID 90091862) is 2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine is CNCc1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3CN(C)S(=O)[O-])n2)cc1.
What is the InChIKey of 2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine?
The InChIKey is JEWGKWFBSCZGOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25F3N6O2S/c1-26-11-15-7-9-18(10-8-15)29-21-28-13-19(22(23,24)25)20(30-21)27-12-16-5-3-4-6-17(16)14-31(2)34(32)33/h3-10,13,26H,11-12,14H2,1-2H3,(H,32,33)(H2,27,28,29,30)/p-1.
What are the key properties of 2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine?
2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine has a molecular weight of 493.54 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 90091862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).