5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine

C15H16BrFN2S — CID 59843359

IUPAC5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine
SMILESCSc1nc(-c2ccc(F)cc2)c(CBr)c(C(C)C)n1
InChIInChI=1S/C15H16BrFN2S/c1-9(2)13-12(8-16)14(19-15(18-13)20-3)10-4-6-11(17)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyPTNUMNHJGCEYJC-UHFFFAOYSA-N
MW355.28 g/mol
LogP5.02
Rot. Bonds4

About 5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine

5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine (PubChem CID 59843359) has the molecular formula C15H16BrFN2S and a molecular weight of 355.28 g/mol. Its IUPAC name is 5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine
PubChem CID59843359
Molecular FormulaC15H16BrFN2S
Molecular Weight355.28 g/mol
Exact Mass354.02
IUPAC Name5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine
SMILESCSc1nc(-c2ccc(F)cc2)c(CBr)c(C(C)C)n1
InChIInChI=1S/C15H16BrFN2S/c1-9(2)13-12(8-16)14(19-15(18-13)20-3)10-4-6-11(17)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyPTNUMNHJGCEYJC-UHFFFAOYSA-N
XLogP5.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.28
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine?
The IUPAC name of 5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine (CID 59843359) is 5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine.
What is the SMILES notation for 5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine?
The canonical SMILES for 5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine is CSc1nc(-c2ccc(F)cc2)c(CBr)c(C(C)C)n1.
What is the InChIKey of 5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine?
The InChIKey is PTNUMNHJGCEYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2S/c1-9(2)13-12(8-16)14(19-15(18-13)20-3)10-4-6-11(17)7-5-10/h4-7,9H,8H2,1-3H3.
What are the key properties of 5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine?
5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine has a molecular weight of 355.28 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine is sourced from PubChem (CID 59843359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).