5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine

C11H10BrFN4 — CID 114071935

IUPAC5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(NCc2ccc(F)cc2)c1Br
InChIInChI=1S/C11H10BrFN4/c12-9-10(14)16-6-17-11(9)15-5-7-1-3-8(13)4-2-7/h1-4,6H,5H2,(H3,14,15,16,17)
InChIKeyNLFLOPXZFFOBNM-UHFFFAOYSA-N
MW297.13 g/mol
LogP2.57
Rot. Bonds3

About 5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine

5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine (PubChem CID 114071935) has the molecular formula C11H10BrFN4 and a molecular weight of 297.13 g/mol. Its IUPAC name is 5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
PubChem CID114071935
Molecular FormulaC11H10BrFN4
Molecular Weight297.13 g/mol
Exact Mass296.01
IUPAC Name5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(NCc2ccc(F)cc2)c1Br
InChIInChI=1S/C11H10BrFN4/c12-9-10(14)16-6-17-11(9)15-5-7-1-3-8(13)4-2-7/h1-4,6H,5H2,(H3,14,15,16,17)
InChIKeyNLFLOPXZFFOBNM-UHFFFAOYSA-N
XLogP2.57
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine (CID 114071935) is 5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine is Nc1ncnc(NCc2ccc(F)cc2)c1Br.
What is the InChIKey of 5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine?
The InChIKey is NLFLOPXZFFOBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4/c12-9-10(14)16-6-17-11(9)15-5-7-1-3-8(13)4-2-7/h1-4,6H,5H2,(H3,14,15,16,17).
What are the key properties of 5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine?
5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine has a molecular weight of 297.13 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 114071935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).