2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine

C27H26F3N5O — CID 166626205

IUPAC2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine
SMILESCCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3[C@H]3CCNC3)n2)c1
InChIInChI=1S/C27H26F3N5O/c1-3-18-12-17(2)13-22(14-18)36-26-32-11-9-23(34-26)25-24(33-16-35(25)21-8-10-31-15-21)19-4-6-20(7-5-19)27(28,29)30/h4-7,9,11-14,16,21,31H,3,8,10,15H2,1-2H3/t21-/m0/s1
InChIKeyQKDGTWXKBUNDFQ-NRFANRHFSA-N
MW493.53 g/mol
LogP6.22
Rot. Bonds6

About 2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine

2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine (PubChem CID 166626205) has the molecular formula C27H26F3N5O and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine
PubChem CID166626205
Molecular FormulaC27H26F3N5O
Molecular Weight493.53 g/mol
Exact Mass493.21
IUPAC Name2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine
SMILESCCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3[C@H]3CCNC3)n2)c1
InChIInChI=1S/C27H26F3N5O/c1-3-18-12-17(2)13-22(14-18)36-26-32-11-9-23(34-26)25-24(33-16-35(25)21-8-10-31-15-21)19-4-6-20(7-5-19)27(28,29)30/h4-7,9,11-14,16,21,31H,3,8,10,15H2,1-2H3/t21-/m0/s1
InChIKeyQKDGTWXKBUNDFQ-NRFANRHFSA-N
XLogP6.22
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-Fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]propane-1,3-diol
CID 9931156
2,4-Disubstituted Pyrimidine 2g
CID 5329420
2-(4-Fluoro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 9910722
2-Phenoxy-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine
CID 15872388
4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]-2-(2-Methoxyphenoxy)pyrimidine
CID 15872406
2-(4-tert-Butyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 18536613
2-(4-Chloro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 18536627
2-(2,3-Dimethylphenoxy)-4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]pyrimidine
CID 18536630
(3-Methoxy-benzyl)-(1-methyl-5-phenyl-1H-imidazol-2-yl)-amine
CID 1096451
2-(2-(4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)pyrimidin-2-yloxy)phenyl)acetamide
CID 53239985
N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
CID 162396657
2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
CID 162396660

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine?
The IUPAC name of 2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine (CID 166626205) is 2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine.
What is the SMILES notation for 2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine?
The canonical SMILES for 2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine is CCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3[C@H]3CCNC3)n2)c1.
What is the InChIKey of 2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine?
The InChIKey is QKDGTWXKBUNDFQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26F3N5O/c1-3-18-12-17(2)13-22(14-18)36-26-32-11-9-23(34-26)25-24(33-16-35(25)21-8-10-31-15-21)19-4-6-20(7-5-19)27(28,29)30/h4-7,9,11-14,16,21,31H,3,8,10,15H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine?
2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine has a molecular weight of 493.53 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine is sourced from PubChem (CID 166626205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).