4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine

C21H19F3N6 — CID 74767756

IUPAC4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine
SMILESCc1cc2nc(C)n(-c3nc(N)cc(Nc4ccc(C(F)(F)F)cc4)n3)c2cc1C
InChIInChI=1S/C21H19F3N6/c1-11-8-16-17(9-12(11)2)30(13(3)26-16)20-28-18(25)10-19(29-20)27-15-6-4-14(5-7-15)21(22,23)24/h4-10H,1-3H3,(H3,25,27,28,29)
InChIKeyXRVYFSOHPFWNNN-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.09
Rot. Bonds3

About 4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine

4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine (PubChem CID 74767756) has the molecular formula C21H19F3N6 and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine
PubChem CID74767756
Molecular FormulaC21H19F3N6
Molecular Weight412.42 g/mol
Exact Mass412.16
IUPAC Name4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine
SMILESCc1cc2nc(C)n(-c3nc(N)cc(Nc4ccc(C(F)(F)F)cc4)n3)c2cc1C
InChIInChI=1S/C21H19F3N6/c1-11-8-16-17(9-12(11)2)30(13(3)26-16)20-28-18(25)10-19(29-20)27-15-6-4-14(5-7-15)21(22,23)24/h4-10H,1-3H3,(H3,25,27,28,29)
InChIKeyXRVYFSOHPFWNNN-UHFFFAOYSA-N
XLogP5.09
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-ethyl-6-fluorobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine
CID 159653551
6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 73427235
6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 118102023
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 161274052
5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 74766646
6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 77050703
6-(5-chloro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(6-chloro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 118094765
6-hydrazinyl-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 80919814
6-(6-methoxy-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 118095066
2-cyclopropyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80956599
4-N-[4-(trifluoromethyl)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidine-4,6-diamine
CID 74767671
4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
CID 90182300

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine (CID 74767756) is 4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine is Cc1cc2nc(C)n(-c3nc(N)cc(Nc4ccc(C(F)(F)F)cc4)n3)c2cc1C.
What is the InChIKey of 4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The InChIKey is XRVYFSOHPFWNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6/c1-11-8-16-17(9-12(11)2)30(13(3)26-16)20-28-18(25)10-19(29-20)27-15-6-4-14(5-7-15)21(22,23)24/h4-10H,1-3H3,(H3,25,27,28,29).
What are the key properties of 4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine has a molecular weight of 412.42 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(trifluoromethyl)phenyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 74767756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).