2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine

C12H11BrFN5O2 — CID 60506571

IUPAC2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCCc2ccc(F)c(Br)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H11BrFN5O2/c13-8-5-7(1-2-9(8)14)3-4-16-12-17-6-10(19(20)21)11(15)18-12/h1-2,5-6H,3-4H2,(H3,15,16,17,18)
InChIKeyCBCUTPULOUYJLE-UHFFFAOYSA-N
MW356.16 g/mol
LogP2.52
Rot. Bonds5

About 2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine

2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 60506571) has the molecular formula C12H11BrFN5O2 and a molecular weight of 356.16 g/mol. Its IUPAC name is 2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
PubChem CID60506571
Molecular FormulaC12H11BrFN5O2
Molecular Weight356.16 g/mol
Exact Mass355.01
IUPAC Name2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCCc2ccc(F)c(Br)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H11BrFN5O2/c13-8-5-7(1-2-9(8)14)3-4-16-12-17-6-10(19(20)21)11(15)18-12/h1-2,5-6H,3-4H2,(H3,15,16,17,18)
InChIKeyCBCUTPULOUYJLE-UHFFFAOYSA-N
XLogP2.52
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine (CID 60506571) is 2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine is Nc1nc(NCCc2ccc(F)c(Br)c2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is CBCUTPULOUYJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN5O2/c13-8-5-7(1-2-9(8)14)3-4-16-12-17-6-10(19(20)21)11(15)18-12/h1-2,5-6H,3-4H2,(H3,15,16,17,18).
What are the key properties of 2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 356.16 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 60506571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).