4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine

C18H12F3N3O2 — CID 141290043

IUPAC4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCc1cc(-c2ccc([N+](=O)[O-])cc2)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H12F3N3O2/c1-11-10-16(12-4-8-15(9-5-12)24(25)26)23-17(22-11)13-2-6-14(7-3-13)18(19,20)21/h2-10H,1H3
InChIKeyFTGXODUXUPYONK-UHFFFAOYSA-N
MW359.31 g/mol
LogP5.05
Rot. Bonds3

About 4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine

4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 141290043) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID141290043
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCc1cc(-c2ccc([N+](=O)[O-])cc2)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H12F3N3O2/c1-11-10-16(12-4-8-15(9-5-12)24(25)26)23-17(22-11)13-2-6-14(7-3-13)18(19,20)21/h2-10H,1H3
InChIKeyFTGXODUXUPYONK-UHFFFAOYSA-N
XLogP5.05
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.31
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine
CID 154708173
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 18356784
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134093629
5-(4-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 25254807
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647
N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene
CID 161048800
4-methyl-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141288898
3-(4-nitrophenyl)-5-(trifluoromethyl)pyridine
CID 169048289

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine (CID 141290043) is 4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine is Cc1cc(-c2ccc([N+](=O)[O-])cc2)nc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is FTGXODUXUPYONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c1-11-10-16(12-4-8-15(9-5-12)24(25)26)23-17(22-11)13-2-6-14(7-3-13)18(19,20)21/h2-10H,1H3.
What are the key properties of 4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine?
4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 359.31 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 141290043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).