1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine

C15H12ClF3N4O2S — CID 139827326

IUPAC1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine
SMILESCS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2C2=CN(Cl)CN=C2)cc1
InChIInChI=1S/C15H12ClF3N4O2S/c1-26(24,25)12-4-2-11(3-5-12)23-8-13(15(17,18)19)21-14(23)10-6-20-9-22(16)7-10/h2-8H,9H2,1H3
InChIKeyALJQLYDVBNKONS-UHFFFAOYSA-N
MW404.80 g/mol
LogP3.13
Rot. Bonds3

About 1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine

1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine (PubChem CID 139827326) has the molecular formula C15H12ClF3N4O2S and a molecular weight of 404.80 g/mol. Its IUPAC name is 1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine.

Molecular Properties

Compound Name1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine
PubChem CID139827326
Molecular FormulaC15H12ClF3N4O2S
Molecular Weight404.80 g/mol
Exact Mass404.03
IUPAC Name1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine
SMILESCS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2C2=CN(Cl)CN=C2)cc1
InChIInChI=1S/C15H12ClF3N4O2S/c1-26(24,25)12-4-2-11(3-5-12)23-8-13(15(17,18)19)21-14(23)10-6-20-9-22(16)7-10/h2-8H,9H2,1H3
InChIKeyALJQLYDVBNKONS-UHFFFAOYSA-N
XLogP3.13
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole
CID 143007243
2-(3,5-difluoro-4-methylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 22998271
2-(3-fluorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 11794412
3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide
CID 18673561
2-[4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 15908407
2-(3-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 10764155
[3-fluoro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
CID 172840672
4-[2-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
CID 22643554
ethane;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
CID 142982508
4-[2-(4-chloro-3-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
CID 10621806
4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
CID 142958900
ethane;(3Z)-2-methylhexa-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 143119815

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine?
The IUPAC name of 1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine (CID 139827326) is 1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine.
What is the SMILES notation for 1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine?
The canonical SMILES for 1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine is CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2C2=CN(Cl)CN=C2)cc1.
What is the InChIKey of 1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine?
The InChIKey is ALJQLYDVBNKONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O2S/c1-26(24,25)12-4-2-11(3-5-12)23-8-13(15(17,18)19)21-14(23)10-6-20-9-22(16)7-10/h2-8H,9H2,1H3.
What are the key properties of 1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine?
1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine has a molecular weight of 404.80 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2H-pyrimidine is sourced from PubChem (CID 139827326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).