4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine

C13H13BrF2N4 — CID 102855537

IUPAC4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
SMILESCNc1nc(C)nc(Nc2cc(Br)c(F)cc2F)c1C
InChIInChI=1S/C13H13BrF2N4/c1-6-12(17-3)18-7(2)19-13(6)20-11-4-8(14)9(15)5-10(11)16/h4-5H,1-3H3,(H2,17,18,19,20)
InChIKeyQTKIQQNRYANYKS-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.92
Rot. Bonds3

About 4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine

4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine (PubChem CID 102855537) has the molecular formula C13H13BrF2N4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
PubChem CID102855537
Molecular FormulaC13H13BrF2N4
Molecular Weight343.18 g/mol
Exact Mass342.03
IUPAC Name4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
SMILESCNc1nc(C)nc(Nc2cc(Br)c(F)cc2F)c1C
InChIInChI=1S/C13H13BrF2N4/c1-6-12(17-3)18-7(2)19-13(6)20-11-4-8(14)9(15)5-10(11)16/h4-5H,1-3H3,(H2,17,18,19,20)
InChIKeyQTKIQQNRYANYKS-UHFFFAOYSA-N
XLogP3.92
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine (CID 102855537) is 4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine is CNc1nc(C)nc(Nc2cc(Br)c(F)cc2F)c1C.
What is the InChIKey of 4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine?
The InChIKey is QTKIQQNRYANYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N4/c1-6-12(17-3)18-7(2)19-13(6)20-11-4-8(14)9(15)5-10(11)16/h4-5H,1-3H3,(H2,17,18,19,20).
What are the key properties of 4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine?
4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine has a molecular weight of 343.18 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-2,4-difluorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 102855537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).