2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine

C17H11F2N3O2 — CID 72708586

IUPAC2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine
SMILESCc1nc(-c2cccc(F)c2)nc(-c2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H11F2N3O2/c1-10-16(22(23)24)15(11-4-2-6-13(18)8-11)21-17(20-10)12-5-3-7-14(19)9-12/h2-9H,1H3
InChIKeySVUJRYSRZMAUEU-UHFFFAOYSA-N
MW327.29 g/mol
LogP4.31
Rot. Bonds3

About 2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine

2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine (PubChem CID 72708586) has the molecular formula C17H11F2N3O2 and a molecular weight of 327.29 g/mol. Its IUPAC name is 2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine.

Molecular Properties

Compound Name2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine
PubChem CID72708586
Molecular FormulaC17H11F2N3O2
Molecular Weight327.29 g/mol
Exact Mass327.08
IUPAC Name2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine
SMILESCc1nc(-c2cccc(F)c2)nc(-c2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H11F2N3O2/c1-10-16(22(23)24)15(11-4-2-6-13(18)8-11)21-17(20-10)12-5-3-7-14(19)9-12/h2-9H,1H3
InChIKeySVUJRYSRZMAUEU-UHFFFAOYSA-N
XLogP4.31
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine?
The IUPAC name of 2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine (CID 72708586) is 2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine.
What is the SMILES notation for 2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine?
The canonical SMILES for 2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine is Cc1nc(-c2cccc(F)c2)nc(-c2cccc(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine?
The InChIKey is SVUJRYSRZMAUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O2/c1-10-16(22(23)24)15(11-4-2-6-13(18)8-11)21-17(20-10)12-5-3-7-14(19)9-12/h2-9H,1H3.
What are the key properties of 2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine?
2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine has a molecular weight of 327.29 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine is sourced from PubChem (CID 72708586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).