2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine

C18H12F3N3O3 — CID 152591801

IUPAC2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2ncc(C(F)(F)F)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H12F3N3O3/c1-27-14-8-4-12(5-9-14)17-22-10-15(18(19,20)21)16(23-17)11-2-6-13(7-3-11)24(25)26/h2-10H,1H3
InChIKeyYVQDLIAFQYCWCH-UHFFFAOYSA-N
MW375.31 g/mol
LogP4.75
Rot. Bonds4

About 2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine

2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine (PubChem CID 152591801) has the molecular formula C18H12F3N3O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine
PubChem CID152591801
Molecular FormulaC18H12F3N3O3
Molecular Weight375.31 g/mol
Exact Mass375.08
IUPAC Name2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2ncc(C(F)(F)F)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H12F3N3O3/c1-27-14-8-4-12(5-9-14)17-22-10-15(18(19,20)21)16(23-17)11-2-6-13(7-3-11)24(25)26/h2-10H,1H3
InChIKeyYVQDLIAFQYCWCH-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 2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine (CID 152591801) is 2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine is COc1ccc(-c2ncc(C(F)(F)F)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine?
The InChIKey is YVQDLIAFQYCWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3/c1-27-14-8-4-12(5-9-14)17-22-10-15(18(19,20)21)16(23-17)11-2-6-13(7-3-11)24(25)26/h2-10H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine?
2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(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 2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 152591801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).