4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C75H53F18N25O2 — CID 157197643

IUPAC4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2c(F)cccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2c(F)cccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)c(F)c2)n1.Cc1nc2c(F)cccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1.Cc1nc2ncccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13F5N6O.C19H13F5N6.C19H14F4N6O.C18H13F4N7/c1-8-26-15-10(20)3-2-4-12(15)30(8)19-28-16(25)14(22)17(29-19)27-9-5-6-13(11(21)7-9)31-18(23)24;1-9-26-15-12(20)3-2-4-13(15)30(9)18-28-16(25)14(21)17(29-18)27-11-7-5-10(6-8-11)19(22,23)24;1-9-25-15-12(20)3-2-4-13(15)29(9)19-27-16(24)14(21)17(28-19)26-10-5-7-11(8-6-10)30-18(22)23;1-9-25-15-12(3-2-8-24-15)29(9)17-27-14(23)13(19)16(28-17)26-11-6-4-10(5-7-11)18(20,21)22/h2-7,18H,1H3,(H3,25,27,28,29);2-8H,1H3,(H3,25,27,28,29);2-8,18H,1H3,(H3,24,26,27,28);2-8H,1H3,(H3,23,26,27,28)
InChIKeyAQKXCRLCWZKLDA-UHFFFAOYSA-N
MW1678.39 g/mol
LogP17.55
Rot. Bonds16

About 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 157197643) has the molecular formula C75H53F18N25O2 and a molecular weight of 1678.39 g/mol. Its IUPAC name is 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID157197643
Molecular FormulaC75H53F18N25O2
Molecular Weight1678.39 g/mol
Exact Mass1677.45
IUPAC Name4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2c(F)cccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2c(F)cccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)c(F)c2)n1.Cc1nc2c(F)cccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1.Cc1nc2ncccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13F5N6O.C19H13F5N6.C19H14F4N6O.C18H13F4N7/c1-8-26-15-10(20)3-2-4-12(15)30(8)19-28-16(25)14(22)17(29-19)27-9-5-6-13(11(21)7-9)31-18(23)24;1-9-26-15-12(20)3-2-4-13(15)30(9)18-28-16(25)14(21)17(29-18)27-11-7-5-10(6-8-11)19(22,23)24;1-9-25-15-12(20)3-2-4-13(15)29(9)19-27-16(24)14(21)17(28-19)26-10-5-7-11(8-6-10)30-18(22)23;1-9-25-15-12(3-2-8-24-15)29(9)17-27-14(23)13(19)16(28-17)26-11-6-4-10(5-7-11)18(20,21)22/h2-7,18H,1H3,(H3,25,27,28,29);2-8H,1H3,(H3,25,27,28,29);2-8,18H,1H3,(H3,24,26,27,28);2-8H,1H3,(H3,23,26,27,28)
InChIKeyAQKXCRLCWZKLDA-UHFFFAOYSA-N
XLogP17.55
TPSA357.95 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001678.39
LogP ≤ 517.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Analyze 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 157197643) is 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is Cc1nc2c(F)cccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2c(F)cccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)c(F)c2)n1.Cc1nc2c(F)cccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1.Cc1nc2ncccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is AQKXCRLCWZKLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N6O.C19H13F5N6.C19H14F4N6O.C18H13F4N7/c1-8-26-15-10(20)3-2-4-12(15)30(8)19-28-16(25)14(22)17(29-19)27-9-5-6-13(11(21)7-9)31-18(23)24;1-9-26-15-12(20)3-2-4-13(15)30(9)18-28-16(25)14(21)17(29-18)27-11-7-5-10(6-8-11)19(22,23)24;1-9-25-15-12(20)3-2-4-13(15)29(9)19-27-16(24)14(21)17(28-19)26-10-5-7-11(8-6-10)30-18(22)23;1-9-25-15-12(3-2-8-24-15)29(9)17-27-14(23)13(19)16(28-17)26-11-6-4-10(5-7-11)18(20,21)22/h2-7,18H,1H3,(H3,25,27,28,29);2-8H,1H3,(H3,25,27,28,29);2-8,18H,1H3,(H3,24,26,27,28);2-8H,1H3,(H3,23,26,27,28).
What are the key properties of 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 1678.39 g/mol, XLogP of 17.55, 16 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 157197643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).