4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane

C23H23ClF5N5 — CID 144800291

IUPAC4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane
SMILESCC.CC.Cc1nc2cc(F)c(F)cc2n1-c1cc(Cl)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H11ClF5N5.2C2H6/c1-9-26-14-6-12(21)13(22)7-15(14)30(9)17-8-16(20)28-18(29-17)27-11-4-2-10(3-5-11)19(23,24)25;2*1-2/h2-8H,1H3,(H,27,28,29);2*1-2H3
InChIKeyDBXLMSOKIDPEPD-UHFFFAOYSA-N
MW499.92 g/mol
LogP7.87
Rot. Bonds3

About 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane

4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane (PubChem CID 144800291) has the molecular formula C23H23ClF5N5 and a molecular weight of 499.92 g/mol. Its IUPAC name is 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane.

Molecular Properties

Compound Name4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane
PubChem CID144800291
Molecular FormulaC23H23ClF5N5
Molecular Weight499.92 g/mol
Exact Mass499.16
IUPAC Name4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane
SMILESCC.CC.Cc1nc2cc(F)c(F)cc2n1-c1cc(Cl)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H11ClF5N5.2C2H6/c1-9-26-14-6-12(21)13(22)7-15(14)30(9)17-8-16(20)28-18(29-17)27-11-4-2-10(3-5-11)19(23,24)25;2*1-2/h2-8H,1H3,(H,27,28,29);2*1-2H3
InChIKeyDBXLMSOKIDPEPD-UHFFFAOYSA-N
XLogP7.87
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tecastemizole
CID 123618
2-(2,6-Difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazol-4-amine
CID 492675
1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-4-(N-methylamino)benzimidazole
CID 492677
6-(3-chlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10522705
2-methyl-4-piperidin-1-yl-6-(3,4,5-trifluorophenyl)-5H-pyrrolo[3,2-d]pyrimidine
CID 10596106
6-(4-chlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10618696
2-Methyl-4-piperidino-6-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine
CID 10668485
6-(4-Fluoro-phenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10712643
6-(3,4-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10737532
6-(3-Fluoro-phenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10783815
2-Methyl-4-piperidino-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine
CID 10786956
6-(3,5-Difluoro-phenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 11793187

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane?
The IUPAC name of 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane (CID 144800291) is 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane.
What is the SMILES notation for 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane?
The canonical SMILES for 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane is CC.CC.Cc1nc2cc(F)c(F)cc2n1-c1cc(Cl)nc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane?
The InChIKey is DBXLMSOKIDPEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF5N5.2C2H6/c1-9-26-14-6-12(21)13(22)7-15(14)30(9)17-8-16(20)28-18(29-17)27-11-4-2-10(3-5-11)19(23,24)25;2*1-2/h2-8H,1H3,(H,27,28,29);2*1-2H3.
What are the key properties of 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane?
4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane has a molecular weight of 499.92 g/mol, XLogP of 7.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane is sourced from PubChem (CID 144800291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).