2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine

C18H18ClF3N6 — CID 96536005

IUPAC2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)n1
InChIInChI=1S/C18H18ClF3N6/c1-27(2)15-9-14(18(20,21)22)25-17(26-15)28-7-3-4-13(28)16-23-11-6-5-10(19)8-12(11)24-16/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyPRZDKKWPQBHSOM-ZDUSSCGKSA-N
MW410.83 g/mol
LogP4.43
Rot. Bonds3

About 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine

2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 96536005) has the molecular formula C18H18ClF3N6 and a molecular weight of 410.83 g/mol. Its IUPAC name is 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID96536005
Molecular FormulaC18H18ClF3N6
Molecular Weight410.83 g/mol
Exact Mass410.12
IUPAC Name2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)n1
InChIInChI=1S/C18H18ClF3N6/c1-27(2)15-9-14(18(20,21)22)25-17(26-15)28-7-3-4-13(28)16-23-11-6-5-10(19)8-12(11)24-16/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyPRZDKKWPQBHSOM-ZDUSSCGKSA-N
XLogP4.43
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole
CID 42511441
5-[2-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 128727736
6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole
CID 45186323
2-[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]-6-methyl-1H-benzimidazole
CID 125419133
[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 69256155
2-(2,3-dimethylthiomorpholin-4-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133309157
1H-benzimidazol-2-yl-[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 119064094
[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 29214805
2-[(2R)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazole
CID 124752580
6-chloro-2-[(2S)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-yl]-1H-benzimidazole
CID 124886715
2-[4-(2-fluoroanilino)piperidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133330758
6-methoxy-2-(1-methylpyrrolidin-2-yl)-1H-benzimidazole
CID 170441623

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine (CID 96536005) is 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine is CN(C)c1cc(C(F)(F)F)nc(N2CCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)n1.
What is the InChIKey of 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is PRZDKKWPQBHSOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClF3N6/c1-27(2)15-9-14(18(20,21)22)25-17(26-15)28-7-3-4-13(28)16-23-11-6-5-10(19)8-12(11)24-16/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 410.83 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 96536005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).