6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine

C52H42Cl3F6N15O3 — CID 158771830

IUPAC6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
SMILESCCO.COc1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(Cl)c2F)cc1.COc1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(N)c2F)cc1.Cc1nc2ccc(F)cc2n1-c1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C19H14ClF2N5O.C19H16F2N6O.C12H6Cl2F2N4.C2H6O/c1-10-23-14-8-3-11(21)9-15(14)27(10)19-25-17(20)16(22)18(26-19)24-12-4-6-13(28-2)7-5-12;1-10-23-14-8-3-11(20)9-15(14)27(10)19-25-17(22)16(21)18(26-19)24-12-4-6-13(28-2)7-5-12;1-5-17-7-3-2-6(15)4-8(7)20(5)12-18-10(13)9(16)11(14)19-12;1-2-3/h3-9H,1-2H3,(H,24,25,26);3-9H,1-2H3,(H3,22,24,25,26);2-4H,1H3;3H,2H2,1H3
InChIKeyIPYUFTXYFQYKFO-UHFFFAOYSA-N
MW1145.36 g/mol
LogP12.25
Rot. Bonds9

About 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine

6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 158771830) has the molecular formula C52H42Cl3F6N15O3 and a molecular weight of 1145.36 g/mol. Its IUPAC name is 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
PubChem CID158771830
Molecular FormulaC52H42Cl3F6N15O3
Molecular Weight1145.36 g/mol
Exact Mass1143.26
IUPAC Name6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
SMILESCCO.COc1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(Cl)c2F)cc1.COc1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(N)c2F)cc1.Cc1nc2ccc(F)cc2n1-c1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C19H14ClF2N5O.C19H16F2N6O.C12H6Cl2F2N4.C2H6O/c1-10-23-14-8-3-11(21)9-15(14)27(10)19-25-17(20)16(22)18(26-19)24-12-4-6-13(28-2)7-5-12;1-10-23-14-8-3-11(20)9-15(14)27(10)19-25-17(22)16(21)18(26-19)24-12-4-6-13(28-2)7-5-12;1-5-17-7-3-2-6(15)4-8(7)20(5)12-18-10(13)9(16)11(14)19-12;1-2-3/h3-9H,1-2H3,(H,24,25,26);3-9H,1-2H3,(H3,22,24,25,26);2-4H,1H3;3H,2H2,1H3
InChIKeyIPYUFTXYFQYKFO-UHFFFAOYSA-N
XLogP12.25
TPSA219.57 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.36
LogP ≤ 512.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
CID 74767020
4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)pyrimidine-4,6-diamine
CID 74767675
5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
CID 90177720
6-chloro-2-(6-fluoro-2-methyl-1H-benzo[d]imidazol-1-yl)-N-(4-methoxyphenyl)-pyrimidin-4-amine
CID 90177851
6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine
CID 90177925
5-chloro-4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine
CID 90177979
4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
CID 90178095
4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-5-fluorobenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
CID 90182281
4-chloro-N-[4-(difluoromethoxy)-3-fluorophenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidin-2-amine
CID 117929917
6-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 117929963
6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 117929989
2-N-[4-(difluoromethoxy)-3-fluorophenyl]-6-(2-ethyl-6-fluorobenzimidazol-1-yl)pyrimidine-2,4-diamine
CID 117937898

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine (CID 158771830) is 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine is CCO.COc1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(Cl)c2F)cc1.COc1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(N)c2F)cc1.Cc1nc2ccc(F)cc2n1-c1nc(Cl)c(F)c(Cl)n1.
What is the InChIKey of 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is IPYUFTXYFQYKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O.C19H16F2N6O.C12H6Cl2F2N4.C2H6O/c1-10-23-14-8-3-11(21)9-15(14)27(10)19-25-17(20)16(22)18(26-19)24-12-4-6-13(28-2)7-5-12;1-10-23-14-8-3-11(20)9-15(14)27(10)19-25-17(22)16(21)18(26-19)24-12-4-6-13(28-2)7-5-12;1-5-17-7-3-2-6(15)4-8(7)20(5)12-18-10(13)9(16)11(14)19-12;1-2-3/h3-9H,1-2H3,(H,24,25,26);3-9H,1-2H3,(H3,22,24,25,26);2-4H,1H3;3H,2H2,1H3.
What are the key properties of 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 1145.36 g/mol, XLogP of 12.25, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine;1-(4,6-dichloro-5-fluoropyrimidin-2-yl)-6-fluoro-2-methylbenzimidazole;ethanol;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 158771830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).