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

C21H16ClF3N6 — CID 122420860

IUPAC6-(5-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1cc(-n2c(C3CC3)nc3cc(Cl)ccc32)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H16ClF3N6/c22-13-5-8-16-15(9-13)28-19(11-1-2-11)31(16)18-10-17(26)29-20(30-18)27-14-6-3-12(4-7-14)21(23,24)25/h3-11H,1-2H2,(H3,26,27,29,30)
InChIKeyMUUNVQIOYJNBBB-UHFFFAOYSA-N
MW444.85 g/mol
LogP5.69
Rot. Bonds4

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

6-(5-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 122420860) has the molecular formula C21H16ClF3N6 and a molecular weight of 444.85 g/mol. Its IUPAC name is 6-(5-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(5-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID122420860
Molecular FormulaC21H16ClF3N6
Molecular Weight444.85 g/mol
Exact Mass444.11
IUPAC Name6-(5-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1cc(-n2c(C3CC3)nc3cc(Cl)ccc32)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H16ClF3N6/c22-13-5-8-16-15(9-13)28-19(11-1-2-11)31(16)18-10-17(26)29-20(30-18)27-14-6-3-12(4-7-14)21(23,24)25/h3-11H,1-2H2,(H3,26,27,29,30)
InChIKeyMUUNVQIOYJNBBB-UHFFFAOYSA-N
XLogP5.69
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.85
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 122420888
2-N-(4-chlorophenyl)-6-(2-cyclopropylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 118095441
6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 118101931
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
2-cyclopropyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80956599
6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 118102023
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
6-chloro-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80759434
6-chloro-N-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563719
4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)cyclohexan-1-amine
CID 60808589
2-N,4-N,6-N-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 154659659
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

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(5-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 122420860) is 6-(5-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(5-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(5-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Nc1cc(-n2c(C3CC3)nc3cc(Cl)ccc32)nc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-(5-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is MUUNVQIOYJNBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N6/c22-13-5-8-16-15(9-13)28-19(11-1-2-11)31(16)18-10-17(26)29-20(30-18)27-14-6-3-12(4-7-14)21(23,24)25/h3-11H,1-2H2,(H3,26,27,29,30).
What are the key properties of 6-(5-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
6-(5-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 444.85 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 122420860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).