2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one

C107H108Cl4F4N16O13S — CID 159413970

IUPAC2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(C)cc(F)c2)cc1C.COc1ccc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(C)c2)c1.COc1cn(Cc2ccc(C)c(Cl)c2)c(Nc2cc(C)c(Cl)cc2C)nc1=O.COc1cn(Cc2ccc(C)c(Cl)c2)c(Nc2cc3sc(C)nc3cc2C)nc1=O.COc1cn(Cc2ccc(C)c(Cl)c2)c(Nc2ccc(OC(F)F)cc2C)nc1=O
InChIInChI=1S/C22H21ClN4O2S.C22H24FN3O3.C21H21Cl2N3O2.C21H20ClF2N3O3.C21H22FN3O3/c1-12-5-6-15(8-16(12)23)10-27-11-19(29-4)21(28)26-22(27)25-17-9-20-18(7-13(17)2)24-14(3)30-20;1-13-6-16(10-17(23)7-13)11-26-12-20(29-5)21(27)25-22(26)24-18-8-15(3)19(28-4)9-14(18)2;1-12-5-6-15(9-17(12)23)10-26-11-19(28-4)20(27)25-21(26)24-18-8-13(2)16(22)7-14(18)3;1-12-4-5-14(9-16(12)22)10-27-11-18(29-3)19(28)26-21(27)25-17-7-6-15(8-13(17)2)30-20(23)24;1-13-5-7-16(27-3)10-18(13)23-21-24-20(26)19(28-4)12-25(21)11-15-6-8-17(22)14(2)9-15/h5-9,11H,10H2,1-4H3,(H,25,26,28);6-10,12H,11H2,1-5H3,(H,24,25,27);5-9,11H,10H2,1-4H3,(H,24,25,27);4-9,11,20H,10H2,1-3H3,(H,25,26,28);5-10,12H,11H2,1-4H3,(H,23,24,26)
InChIKeyLOXTUAGENMUAND-UHFFFAOYSA-N
MW2076.01 g/mol
LogP23.35
Rot. Bonds29

About 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one

2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one (PubChem CID 159413970) has the molecular formula C107H108Cl4F4N16O13S and a molecular weight of 2076.01 g/mol. Its IUPAC name is 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
PubChem CID159413970
Molecular FormulaC107H108Cl4F4N16O13S
Molecular Weight2076.01 g/mol
Exact Mass2072.67
IUPAC Name2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(C)cc(F)c2)cc1C.COc1ccc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(C)c2)c1.COc1cn(Cc2ccc(C)c(Cl)c2)c(Nc2cc(C)c(Cl)cc2C)nc1=O.COc1cn(Cc2ccc(C)c(Cl)c2)c(Nc2cc3sc(C)nc3cc2C)nc1=O.COc1cn(Cc2ccc(C)c(Cl)c2)c(Nc2ccc(OC(F)F)cc2C)nc1=O
InChIInChI=1S/C22H21ClN4O2S.C22H24FN3O3.C21H21Cl2N3O2.C21H20ClF2N3O3.C21H22FN3O3/c1-12-5-6-15(8-16(12)23)10-27-11-19(29-4)21(28)26-22(27)25-17-9-20-18(7-13(17)2)24-14(3)30-20;1-13-6-16(10-17(23)7-13)11-26-12-20(29-5)21(27)25-22(26)24-18-8-15(3)19(28-4)9-14(18)2;1-12-5-6-15(9-17(12)23)10-26-11-19(28-4)20(27)25-21(26)24-18-8-13(2)16(22)7-14(18)3;1-12-4-5-14(9-16(12)22)10-27-11-18(29-3)19(28)26-21(27)25-17-7-6-15(8-13(17)2)30-20(23)24;1-13-5-7-16(27-3)10-18(13)23-21-24-20(26)19(28-4)12-25(21)11-15-6-8-17(22)14(2)9-15/h5-9,11H,10H2,1-4H3,(H,25,26,28);6-10,12H,11H2,1-5H3,(H,24,25,27);5-9,11H,10H2,1-4H3,(H,24,25,27);4-9,11,20H,10H2,1-3H3,(H,25,26,28);5-10,12H,11H2,1-4H3,(H,23,24,26)
InChIKeyLOXTUAGENMUAND-UHFFFAOYSA-N
XLogP23.35
TPSA321.33 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds29
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002076.01
LogP ≤ 523.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Analyze 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one with MolForge

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
CID 134291028
1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464278
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(difluoromethoxy)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one
CID 134290696
1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
CID 134291364
2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 166805151
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290928
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
1-[(3-fluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290575
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290809
1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134291041

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one?
The IUPAC name of 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one (CID 159413970) is 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one.
What is the SMILES notation for 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one?
The canonical SMILES for 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one is COc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(C)cc(F)c2)cc1C.COc1ccc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(C)c2)c1.COc1cn(Cc2ccc(C)c(Cl)c2)c(Nc2cc(C)c(Cl)cc2C)nc1=O.COc1cn(Cc2ccc(C)c(Cl)c2)c(Nc2cc3sc(C)nc3cc2C)nc1=O.COc1cn(Cc2ccc(C)c(Cl)c2)c(Nc2ccc(OC(F)F)cc2C)nc1=O.
What is the InChIKey of 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one?
The InChIKey is LOXTUAGENMUAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S.C22H24FN3O3.C21H21Cl2N3O2.C21H20ClF2N3O3.C21H22FN3O3/c1-12-5-6-15(8-16(12)23)10-27-11-19(29-4)21(28)26-22(27)25-17-9-20-18(7-13(17)2)24-14(3)30-20;1-13-6-16(10-17(23)7-13)11-26-12-20(29-5)21(27)25-22(26)24-18-8-15(3)19(28-4)9-14(18)2;1-12-5-6-15(9-17(12)23)10-26-11-19(28-4)20(27)25-21(26)24-18-8-13(2)16(22)7-14(18)3;1-12-4-5-14(9-16(12)22)10-27-11-18(29-3)19(28)26-21(27)25-17-7-6-15(8-13(17)2)30-20(23)24;1-13-5-7-16(27-3)10-18(13)23-21-24-20(26)19(28-4)12-25(21)11-15-6-8-17(22)14(2)9-15/h5-9,11H,10H2,1-4H3,(H,25,26,28);6-10,12H,11H2,1-5H3,(H,24,25,27);5-9,11H,10H2,1-4H3,(H,24,25,27);4-9,11,20H,10H2,1-3H3,(H,25,26,28);5-10,12H,11H2,1-4H3,(H,23,24,26).
What are the key properties of 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one?
2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one has a molecular weight of 2076.01 g/mol, XLogP of 23.35, 29 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-4-methylphenyl)methyl]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one;1-[(3-chloro-4-methylphenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one;1-[(3-fluoro-5-methylphenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one;1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one is sourced from PubChem (CID 159413970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).