4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene

C65H56Cl2F9N9O6 — CID 159824356

IUPAC4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene
SMILESCNc1cc(Oc2c(C)cc(CC(=O)Cc3cccc(C(F)(F)F)c3)cc2C)ncn1.Cc1cc(CC(=O)Cc2cccc(C(F)(F)F)c2)cc(C)c1Oc1cc(Cl)ncn1.Cc1cc(N)cc(C)c1Oc1cc(Cl)ncn1.O=C=Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O2.C22H18ClF3N2O2.C12H12ClN3O.C8H4F3NO/c1-14-7-17(8-15(2)22(14)31-21-12-20(27-3)28-13-29-21)11-19(30)10-16-5-4-6-18(9-16)23(24,25)26;1-13-6-16(7-14(2)21(13)30-20-11-19(23)27-12-28-20)10-18(29)9-15-4-3-5-17(8-15)22(24,25)26;1-7-3-9(14)4-8(2)12(7)17-11-5-10(13)15-6-16-11;9-8(10,11)6-2-1-3-7(4-6)12-5-13/h4-9,12-13H,10-11H2,1-3H3,(H,27,28,29);3-8,11-12H,9-10H2,1-2H3;3-6H,14H2,1-2H3;1-4H
InChIKeyNMQHJAFPJOHWPC-UHFFFAOYSA-N
MW1301.11 g/mol
LogP17.01
Rot. Bonds16

About 4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene

4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene (PubChem CID 159824356) has the molecular formula C65H56Cl2F9N9O6 and a molecular weight of 1301.11 g/mol. Its IUPAC name is 4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene
PubChem CID159824356
Molecular FormulaC65H56Cl2F9N9O6
Molecular Weight1301.11 g/mol
Exact Mass1299.36
IUPAC Name4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene
SMILESCNc1cc(Oc2c(C)cc(CC(=O)Cc3cccc(C(F)(F)F)c3)cc2C)ncn1.Cc1cc(CC(=O)Cc2cccc(C(F)(F)F)c2)cc(C)c1Oc1cc(Cl)ncn1.Cc1cc(N)cc(C)c1Oc1cc(Cl)ncn1.O=C=Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O2.C22H18ClF3N2O2.C12H12ClN3O.C8H4F3NO/c1-14-7-17(8-15(2)22(14)31-21-12-20(27-3)28-13-29-21)11-19(30)10-16-5-4-6-18(9-16)23(24,25)26;1-13-6-16(7-14(2)21(13)30-20-11-19(23)27-12-28-20)10-18(29)9-15-4-3-5-17(8-15)22(24,25)26;1-7-3-9(14)4-8(2)12(7)17-11-5-10(13)15-6-16-11;9-8(10,11)6-2-1-3-7(4-6)12-5-13/h4-9,12-13H,10-11H2,1-3H3,(H,27,28,29);3-8,11-12H,9-10H2,1-2H3;3-6H,14H2,1-2H3;1-4H
InChIKeyNMQHJAFPJOHWPC-UHFFFAOYSA-N
XLogP17.01
TPSA206.65 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.11
LogP ≤ 517.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene with MolForge

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Related Compounds

N-{4-[(6-chloro-4-pyrimidinyl)oxy]-3,5-dimethylphenyl}-N'[3-(trifluoromethyl)phenyl]urea
CID 86667131
1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;N-[6-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrimidin-4-yl]pentanamide;N-[6-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrimidin-4-yl]pentanamide;N-[6-[4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrimidin-4-yl]propanamide
CID 157050583
4-Amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene
CID 157197712
2-aminoethanol;tert-butyl N-[4-(6-chloropyrimidin-4-yl)oxycyclohexyl]carbamate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]carbamate;4,6-dichloropyrimidine;methane;4-methyl-3-(trifluoromethyl)aniline;phenyl carbonochloridate;phenyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate
CID 157648160
N-[4-(6-acetamidopyrimidin-4-yl)oxy-2-methylphenyl]-2-(2,4-difluorophenyl)acetamide;N-[4-(6-acetamidopyrimidin-4-yl)oxy-2-methylphenyl]-2-(3-methylphenyl)acetamide;N-[4-(6-acetamidopyrimidin-4-yl)oxy-2-methylphenyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;N-[4-(6-acetamidopyrimidin-4-yl)oxy-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 159486612
sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate
CID 159642071
N-[4-[(6-acetamidopyrimidin-4-yl)amino]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide;N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-(3-chlorophenyl)acetamide;N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-(3,4-difluorophenyl)acetamide;N-[6-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrimidin-4-yl]butanamide
CID 160207218
1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;methane;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;N-[6-[4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]prop-2-enamide;prop-2-enoyl chloride
CID 160718599
N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 160825546
4-(6-Chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene
CID 161211670
N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2,4-bis(trifluoromethyl)phenyl]acetamide;N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[5-chloro-2-(trifluoromethyl)phenyl]acetamide;N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-(2-iodophenyl)acetamide;N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 161321698
N-[4-[(6-acetamidopyrimidin-4-yl)amino]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide;N-[4-[(6-acetamidopyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-naphthalen-1-ylacetamide;N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-naphthalen-2-ylacetamide
CID 161327401

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene?
The IUPAC name of 4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene (CID 159824356) is 4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene?
The canonical SMILES for 4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene is CNc1cc(Oc2c(C)cc(CC(=O)Cc3cccc(C(F)(F)F)c3)cc2C)ncn1.Cc1cc(CC(=O)Cc2cccc(C(F)(F)F)c2)cc(C)c1Oc1cc(Cl)ncn1.Cc1cc(N)cc(C)c1Oc1cc(Cl)ncn1.O=C=Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene?
The InChIKey is NMQHJAFPJOHWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2.C22H18ClF3N2O2.C12H12ClN3O.C8H4F3NO/c1-14-7-17(8-15(2)22(14)31-21-12-20(27-3)28-13-29-21)11-19(30)10-16-5-4-6-18(9-16)23(24,25)26;1-13-6-16(7-14(2)21(13)30-20-11-19(23)27-12-28-20)10-18(29)9-15-4-3-5-17(8-15)22(24,25)26;1-7-3-9(14)4-8(2)12(7)17-11-5-10(13)15-6-16-11;9-8(10,11)6-2-1-3-7(4-6)12-5-13/h4-9,12-13H,10-11H2,1-3H3,(H,27,28,29);3-8,11-12H,9-10H2,1-2H3;3-6H,14H2,1-2H3;1-4H.
What are the key properties of 4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene?
4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene has a molecular weight of 1301.11 g/mol, XLogP of 17.01, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene is sourced from PubChem (CID 159824356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).