4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile

C39H28ClF4N11 — CID 157178224

IUPAC4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile
SMILESCc1ccc(Nc2nc(C#N)cc(-n3c(C)nc4cc(F)c(F)cc43)n2)cc1.Cc1ccc(Nc2nc(Cl)cc(-n3c(C)nc4cc(F)c(F)cc43)n2)cc1
InChIInChI=1S/C20H14F2N6.C19H14ClF2N5/c1-11-3-5-13(6-4-11)25-20-26-14(10-23)7-19(27-20)28-12(2)24-17-8-15(21)16(22)9-18(17)28;1-10-3-5-12(6-4-10)24-19-25-17(20)9-18(26-19)27-11(2)23-15-7-13(21)14(22)8-16(15)27/h3-9H,1-2H3,(H,25,26,27);3-9H,1-2H3,(H,24,25,26)
InChIKeyAOGPEOGJDAJKKA-UHFFFAOYSA-N
MW762.18 g/mol
LogP9.43
Rot. Bonds6

About 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile

4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile (PubChem CID 157178224) has the molecular formula C39H28ClF4N11 and a molecular weight of 762.18 g/mol. Its IUPAC name is 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile
PubChem CID157178224
Molecular FormulaC39H28ClF4N11
Molecular Weight762.18 g/mol
Exact Mass761.22
IUPAC Name4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile
SMILESCc1ccc(Nc2nc(C#N)cc(-n3c(C)nc4cc(F)c(F)cc43)n2)cc1.Cc1ccc(Nc2nc(Cl)cc(-n3c(C)nc4cc(F)c(F)cc43)n2)cc1
InChIInChI=1S/C20H14F2N6.C19H14ClF2N5/c1-11-3-5-13(6-4-11)25-20-26-14(10-23)7-19(27-20)28-12(2)24-17-8-15(21)16(22)9-18(17)28;1-10-3-5-12(6-4-10)24-19-25-17(20)9-18(26-19)27-11(2)23-15-7-13(21)14(22)8-16(15)27/h3-9H,1-2H3,(H,25,26,27);3-9H,1-2H3,(H,24,25,26)
InChIKeyAOGPEOGJDAJKKA-UHFFFAOYSA-N
XLogP9.43
TPSA135.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.18
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile with MolForge

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Related Compounds

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7-(Methylethyl)-5-(2-methylphenyl)-8-hydrobenzimidazolo[1'',2''-6',1']pyrimidi no[4',5'-2,3]pyrrolo[4,5-b]pyrazine-2,3-dicarbonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile?
The IUPAC name of 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile (CID 157178224) is 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile.
What is the SMILES notation for 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile?
The canonical SMILES for 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile is Cc1ccc(Nc2nc(C#N)cc(-n3c(C)nc4cc(F)c(F)cc43)n2)cc1.Cc1ccc(Nc2nc(Cl)cc(-n3c(C)nc4cc(F)c(F)cc43)n2)cc1.
What is the InChIKey of 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile?
The InChIKey is AOGPEOGJDAJKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6.C19H14ClF2N5/c1-11-3-5-13(6-4-11)25-20-26-14(10-23)7-19(27-20)28-12(2)24-17-8-15(21)16(22)9-18(17)28;1-10-3-5-12(6-4-10)24-19-25-17(20)9-18(26-19)27-11(2)23-15-7-13(21)14(22)8-16(15)27/h3-9H,1-2H3,(H,25,26,27);3-9H,1-2H3,(H,24,25,26).
What are the key properties of 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile?
4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile has a molecular weight of 762.18 g/mol, XLogP of 9.43, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-(4-methylanilino)pyrimidine-4-carbonitrile is sourced from PubChem (CID 157178224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).