4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine

C17H13BrF3N3 — CID 167792327

IUPAC4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(C)n1-c1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H13BrF3N3/c1-10-3-4-11(2)24(10)16-22-14(9-15(23-16)17(19,20)21)12-5-7-13(18)8-6-12/h3-9H,1-2H3
InChIKeySZUZNVANYITCNM-UHFFFAOYSA-N
MW396.21 g/mol
LogP5.33
Rot. Bonds2

About 4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine

4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 167792327) has the molecular formula C17H13BrF3N3 and a molecular weight of 396.21 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID167792327
Molecular FormulaC17H13BrF3N3
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(C)n1-c1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H13BrF3N3/c1-10-3-4-11(2)24(10)16-22-14(9-15(23-16)17(19,20)21)12-5-7-13(18)8-6-12/h3-9H,1-2H3
InChIKeySZUZNVANYITCNM-UHFFFAOYSA-N
XLogP5.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.21
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)-2-methyl-6-(trifluoromethyl)pyrimidine
CID 91926144
2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine
CID 19586511
4-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 100981573
2-(4-bromoimidazol-1-yl)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine
CID 57468753
2-(4-bromophenyl)-1-propyl-4-(trifluoromethyl)imidazole
CID 162440281
2-(4-bromophenyl)-4-chloro-6-(trifluoromethyl)pyrimidine
CID 91620563
4-(4-ethylphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine
CID 19621605
4-[[4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 91926804
2-imidazol-1-yl-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine
CID 141185347
2-(4-bromophenyl)-4,6-bis(4-tert-butylphenyl)pyrimidine
CID 118642287
1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 21383060
2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 17025286

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine (CID 167792327) is 4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine is Cc1ccc(C)n1-c1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is SZUZNVANYITCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N3/c1-10-3-4-11(2)24(10)16-22-14(9-15(23-16)17(19,20)21)12-5-7-13(18)8-6-12/h3-9H,1-2H3.
What are the key properties of 4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine?
4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 396.21 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 167792327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).