2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine

C15H16BrFIN3 — CID 81441077

IUPAC2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
SMILESCCCc1nc(-c2ccc(Br)c(F)c2)nc(NCC)c1I
InChIInChI=1S/C15H16BrFIN3/c1-3-5-12-13(18)15(19-4-2)21-14(20-12)9-6-7-10(16)11(17)8-9/h6-8H,3-5H2,1-2H3,(H,19,20,21)
InChIKeyHZJDBKZFRKUAHE-UHFFFAOYSA-N
MW464.12 g/mol
LogP5.03
Rot. Bonds5

About 2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine

2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine (PubChem CID 81441077) has the molecular formula C15H16BrFIN3 and a molecular weight of 464.12 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
PubChem CID81441077
Molecular FormulaC15H16BrFIN3
Molecular Weight464.12 g/mol
Exact Mass462.96
IUPAC Name2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
SMILESCCCc1nc(-c2ccc(Br)c(F)c2)nc(NCC)c1I
InChIInChI=1S/C15H16BrFIN3/c1-3-5-12-13(18)15(19-4-2)21-14(20-12)9-6-7-10(16)11(17)8-9/h6-8H,3-5H2,1-2H3,(H,19,20,21)
InChIKeyHZJDBKZFRKUAHE-UHFFFAOYSA-N
XLogP5.03
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.12
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine (CID 81441077) is 2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine is CCCc1nc(-c2ccc(Br)c(F)c2)nc(NCC)c1I.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine?
The InChIKey is HZJDBKZFRKUAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFIN3/c1-3-5-12-13(18)15(19-4-2)21-14(20-12)9-6-7-10(16)11(17)8-9/h6-8H,3-5H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine?
2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine has a molecular weight of 464.12 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine is sourced from PubChem (CID 81441077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).