4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine

C95H72F16N30O4 — CID 158438987

IUPAC4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2nc(-c3c(C)nn4ccccc34)nc(N)c2F)cc1.COc1ccc(Nc2nc(-n3c(C)nc4c(F)cc(F)cc43)nc(N)c2F)cc1.Cc1ccc(Nc2nc(-n3c(C)nc4c(F)cc(F)cc43)nc(N)c2F)cc1.Cc1nc2c(F)cc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc3c(c2)OCO3)n1.Cc1nc2cc(F)cc(F)c2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H12F6N6.C19H13F3N6O2.C19H15F3N6O.C19H15F3N6.C19H17FN6O/c1-8-27-13-7-10(20)6-12(21)15(13)31(8)18-29-16(26)14(22)17(30-18)28-11-4-2-9(3-5-11)19(23,24)25;1-8-24-16-11(21)4-9(20)5-12(16)28(8)19-26-17(23)15(22)18(27-19)25-10-2-3-13-14(6-10)30-7-29-13;1-9-24-16-13(21)7-10(20)8-14(16)28(9)19-26-17(23)15(22)18(27-19)25-11-3-5-12(29-2)6-4-11;1-9-3-5-12(6-4-9)25-18-15(22)17(23)26-19(27-18)28-10(2)24-16-13(21)7-11(20)8-14(16)28;1-11-15(14-5-3-4-10-26(14)25-11)18-23-17(21)16(20)19(24-18)22-12-6-8-13(27-2)9-7-12/h2-7H,1H3,(H3,26,28,29,30);2-6H,7H2,1H3,(H3,23,25,26,27);3-8H,1-2H3,(H3,23,25,26,27);3-8H,1-2H3,(H3,23,25,26,27);3-10H,1-2H3,(H3,21,22,23,24)
InChIKeyHCOURZRISZBTTN-UHFFFAOYSA-N
MW2001.79 g/mol
LogP20.11
Rot. Bonds17

About 4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine

4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine (PubChem CID 158438987) has the molecular formula C95H72F16N30O4 and a molecular weight of 2001.79 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine
PubChem CID158438987
Molecular FormulaC95H72F16N30O4
Molecular Weight2001.79 g/mol
Exact Mass2000.61
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2nc(-c3c(C)nn4ccccc34)nc(N)c2F)cc1.COc1ccc(Nc2nc(-n3c(C)nc4c(F)cc(F)cc43)nc(N)c2F)cc1.Cc1ccc(Nc2nc(-n3c(C)nc4c(F)cc(F)cc43)nc(N)c2F)cc1.Cc1nc2c(F)cc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc3c(c2)OCO3)n1.Cc1nc2cc(F)cc(F)c2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H12F6N6.C19H13F3N6O2.C19H15F3N6O.C19H15F3N6.C19H17FN6O/c1-8-27-13-7-10(20)6-12(21)15(13)31(8)18-29-16(26)14(22)17(30-18)28-11-4-2-9(3-5-11)19(23,24)25;1-8-24-16-11(21)4-9(20)5-12(16)28(8)19-26-17(23)15(22)18(27-19)25-10-2-3-13-14(6-10)30-7-29-13;1-9-24-16-13(21)7-10(20)8-14(16)28(9)19-26-17(23)15(22)18(27-19)25-11-3-5-12(29-2)6-4-11;1-9-3-5-12(6-4-9)25-18-15(22)17(23)26-19(27-18)28-10(2)24-16-13(21)7-11(20)8-14(16)28;1-11-15(14-5-3-4-10-26(14)25-11)18-23-17(21)16(20)19(24-18)22-12-6-8-13(27-2)9-7-12/h2-7H,1H3,(H3,26,28,29,30);2-6H,7H2,1H3,(H3,23,25,26,27);3-8H,1-2H3,(H3,23,25,26,27);3-8H,1-2H3,(H3,23,25,26,27);3-10H,1-2H3,(H3,21,22,23,24)
InChIKeyHCOURZRISZBTTN-UHFFFAOYSA-N
XLogP20.11
TPSA444.65 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds17
Heavy Atoms145
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002001.79
LogP ≤ 520.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Analyze 4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine (CID 158438987) is 4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine is COc1ccc(Nc2nc(-c3c(C)nn4ccccc34)nc(N)c2F)cc1.COc1ccc(Nc2nc(-n3c(C)nc4c(F)cc(F)cc43)nc(N)c2F)cc1.Cc1ccc(Nc2nc(-n3c(C)nc4c(F)cc(F)cc43)nc(N)c2F)cc1.Cc1nc2c(F)cc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc3c(c2)OCO3)n1.Cc1nc2cc(F)cc(F)c2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine?
The InChIKey is HCOURZRISZBTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N6.C19H13F3N6O2.C19H15F3N6O.C19H15F3N6.C19H17FN6O/c1-8-27-13-7-10(20)6-12(21)15(13)31(8)18-29-16(26)14(22)17(30-18)28-11-4-2-9(3-5-11)19(23,24)25;1-8-24-16-11(21)4-9(20)5-12(16)28(8)19-26-17(23)15(22)18(27-19)25-10-2-3-13-14(6-10)30-7-29-13;1-9-24-16-13(21)7-10(20)8-14(16)28(9)19-26-17(23)15(22)18(27-19)25-11-3-5-12(29-2)6-4-11;1-9-3-5-12(6-4-9)25-18-15(22)17(23)26-19(27-18)28-10(2)24-16-13(21)7-11(20)8-14(16)28;1-11-15(14-5-3-4-10-26(14)25-11)18-23-17(21)16(20)19(24-18)22-12-6-8-13(27-2)9-7-12/h2-7H,1H3,(H3,26,28,29,30);2-6H,7H2,1H3,(H3,23,25,26,27);3-8H,1-2H3,(H3,23,25,26,27);3-8H,1-2H3,(H3,23,25,26,27);3-10H,1-2H3,(H3,21,22,23,24).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine?
4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine has a molecular weight of 2001.79 g/mol, XLogP of 20.11, 17 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(4,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;2-(5,7-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-4-N-(4-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 158438987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).