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

C18H12F3N3O3 — CID 154708169

IUPAC4-(4-methoxyphenyl)-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H12F3N3O3/c1-27-14-8-4-11(5-9-14)15-10-16(18(19,20)21)23-17(22-15)12-2-6-13(7-3-12)24(25)26/h2-10H,1H3
InChIKeyBOHAVVYFFSVMLZ-UHFFFAOYSA-N
MW375.31 g/mol
LogP4.75
Rot. Bonds4

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

4-(4-methoxyphenyl)-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 154708169) has the molecular formula C18H12F3N3O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID154708169
Molecular FormulaC18H12F3N3O3
Molecular Weight375.31 g/mol
Exact Mass375.08
IUPAC Name4-(4-methoxyphenyl)-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H12F3N3O3/c1-27-14-8-4-11(5-9-14)15-10-16(18(19,20)21)23-17(22-15)12-2-6-13(7-3-12)24(25)26/h2-10H,1H3
InChIKeyBOHAVVYFFSVMLZ-UHFFFAOYSA-N
XLogP4.75
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine (CID 154708169) is 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine is COc1ccc(-c2cc(C(F)(F)F)nc(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is BOHAVVYFFSVMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3/c1-27-14-8-4-11(5-9-14)15-10-16(18(19,20)21)23-17(22-15)12-2-6-13(7-3-12)24(25)26/h2-10H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine?
4-(4-methoxyphenyl)-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 375.31 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 154708169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).