2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C41H37F5N12O — CID 160778601

IUPAC2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1ccc2nc(C)n(-c3cc(N)nc(Nc4ccc(C(F)(F)F)c(C)c4)n3)c2c1.Cc1ccc2nc(C)n(-c3cc(N)nc(Nc4ccc(OC(F)F)cc4)n3)c2c1
InChIInChI=1S/C21H19F3N6.C20H18F2N6O/c1-11-4-7-16-17(8-11)30(13(3)26-16)19-10-18(25)28-20(29-19)27-14-5-6-15(12(2)9-14)21(22,23)24;1-11-3-8-15-16(9-11)28(12(2)24-15)18-10-17(23)26-20(27-18)25-13-4-6-14(7-5-13)29-19(21)22/h4-10H,1-3H3,(H3,25,27,28,29);3-10,19H,1-2H3,(H3,23,25,26,27)
InChIKeySAGVWWNINRDGKX-UHFFFAOYSA-N
MW808.82 g/mol
LogP9.44
Rot. Bonds8

About 2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 160778601) has the molecular formula C41H37F5N12O and a molecular weight of 808.82 g/mol. Its IUPAC name is 2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID160778601
Molecular FormulaC41H37F5N12O
Molecular Weight808.82 g/mol
Exact Mass808.31
IUPAC Name2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1ccc2nc(C)n(-c3cc(N)nc(Nc4ccc(C(F)(F)F)c(C)c4)n3)c2c1.Cc1ccc2nc(C)n(-c3cc(N)nc(Nc4ccc(OC(F)F)cc4)n3)c2c1
InChIInChI=1S/C21H19F3N6.C20H18F2N6O/c1-11-4-7-16-17(8-11)30(13(3)26-16)19-10-18(25)28-20(29-19)27-14-5-6-15(12(2)9-14)21(22,23)24;1-11-3-8-15-16(9-11)28(12(2)24-15)18-10-17(23)26-20(27-18)25-13-4-6-14(7-5-13)29-19(21)22/h4-10H,1-3H3,(H3,25,27,28,29);3-10,19H,1-2H3,(H3,23,25,26,27)
InChIKeySAGVWWNINRDGKX-UHFFFAOYSA-N
XLogP9.44
TPSA172.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.82
LogP ≤ 59.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

6-(2,6-dimethylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 122425052
6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 122420888
N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)-4-oxidopyrazin-4-ium-2-amine
CID 118095026
2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 118101997
6-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(difluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 118095518
6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 118102090
2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylimidazo[4,5-b]pyridin-1-yl)-1,3,5-triazine-2,4-diamine
CID 118101987
5-(6-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 118095538
2-(6-amino-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine;2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
CID 163785340
6-(6-methoxy-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 118095066
6-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;6-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;6-(5-chloro-2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine;6-(5-chloro-2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;6-(2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;6-(2-ethylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 157437117
4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 160819705

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 160778601) is 2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1ccc2nc(C)n(-c3cc(N)nc(Nc4ccc(C(F)(F)F)c(C)c4)n3)c2c1.Cc1ccc2nc(C)n(-c3cc(N)nc(Nc4ccc(OC(F)F)cc4)n3)c2c1.
What is the InChIKey of 2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is SAGVWWNINRDGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6.C20H18F2N6O/c1-11-4-7-16-17(8-11)30(13(3)26-16)19-10-18(25)28-20(29-19)27-14-5-6-15(12(2)9-14)21(22,23)24;1-11-3-8-15-16(9-11)28(12(2)24-15)18-10-17(23)26-20(27-18)25-13-4-6-14(7-5-13)29-19(21)22/h4-10H,1-3H3,(H3,25,27,28,29);3-10,19H,1-2H3,(H3,23,25,26,27).
What are the key properties of 2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 808.82 g/mol, XLogP of 9.44, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 160778601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).