2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine

C12H8F3N3O2 — CID 154708173

IUPAC2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine
SMILESCc1nc(-c2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H8F3N3O2/c1-7-16-10(6-11(17-7)12(13,14)15)8-2-4-9(5-3-8)18(19)20/h2-6H,1H3
InChIKeyBBTOTMAUANBFHX-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.38
Rot. Bonds2

About 2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine

2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 154708173) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID154708173
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Name2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine
SMILESCc1nc(-c2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H8F3N3O2/c1-7-16-10(6-11(17-7)12(13,14)15)8-2-4-9(5-3-8)18(19)20/h2-6H,1H3
InChIKeyBBTOTMAUANBFHX-UHFFFAOYSA-N
XLogP3.38
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.38
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

4-(4-bromophenyl)-2-methyl-6-(trifluoromethyl)pyrimidine
CID 91926144
4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141290043
1-methyl-2-(4-nitrophenyl)-4-(trifluoromethyl)imidazole
CID 22989694
4-methyl-6-(4-nitrophenyl)pyridine-2-carbonitrile
CID 20537539
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine
CID 126389994
5-methyl-3-(4-nitrophenyl)-1H-pyrazole;hydrochloride
CID 121230197
4-[2,6-bis(4-nitrophenyl)-4-pyridinyl]phenol
CID 141380710
4-[3-(4-methylphenyl)phenyl]-6-(4-nitrophenyl)pyrimidin-2-amine
CID 59104297
4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
CID 19421082
6-(4-fluorophenyl)-3-methyl-1-(4-nitrophenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 17308052
2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 3273711

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine (CID 154708173) is 2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine is Cc1nc(-c2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is BBTOTMAUANBFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c1-7-16-10(6-11(17-7)12(13,14)15)8-2-4-9(5-3-8)18(19)20/h2-6H,1H3.
What are the key properties of 2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine?
2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 283.21 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 154708173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).