2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine

C7H6F3N3O3 — CID 142190623

IUPAC2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine
SMILESCc1ncc([N+](=O)[O-])c(OCC(F)(F)F)n1
InChIInChI=1S/C7H6F3N3O3/c1-4-11-2-5(13(14)15)6(12-4)16-3-7(8,9)10/h2H,3H2,1H3
InChIKeyZUYCBKHMJUEQNA-UHFFFAOYSA-N
MW237.14 g/mol
LogP1.63
Rot. Bonds3

About 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine

2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine (PubChem CID 142190623) has the molecular formula C7H6F3N3O3 and a molecular weight of 237.14 g/mol. Its IUPAC name is 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine.

Molecular Properties

Compound Name2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine
PubChem CID142190623
Molecular FormulaC7H6F3N3O3
Molecular Weight237.14 g/mol
Exact Mass237.04
IUPAC Name2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine
SMILESCc1ncc([N+](=O)[O-])c(OCC(F)(F)F)n1
InChIInChI=1S/C7H6F3N3O3/c1-4-11-2-5(13(14)15)6(12-4)16-3-7(8,9)10/h2H,3H2,1H3
InChIKeyZUYCBKHMJUEQNA-UHFFFAOYSA-N
XLogP1.63
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 51.63
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-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine?
The IUPAC name of 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine (CID 142190623) is 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine.
What is the SMILES notation for 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine?
The canonical SMILES for 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine is Cc1ncc([N+](=O)[O-])c(OCC(F)(F)F)n1.
What is the InChIKey of 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine?
The InChIKey is ZUYCBKHMJUEQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O3/c1-4-11-2-5(13(14)15)6(12-4)16-3-7(8,9)10/h2H,3H2,1H3.
What are the key properties of 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine?
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine has a molecular weight of 237.14 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine is sourced from PubChem (CID 142190623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).