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

C13H13BrF2N4 — CID 102855477

IUPAC4-N-(5-bromo-2,4-difluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)c1nc(N)cc(Nc2cc(Br)c(F)cc2F)n1
InChIInChI=1S/C13H13BrF2N4/c1-6(2)13-19-11(17)5-12(20-13)18-10-3-7(14)8(15)4-9(10)16/h3-6H,1-2H3,(H3,17,18,19,20)
InChIKeyANTXGFACJRFKLM-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.97
Rot. Bonds3

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

4-N-(5-bromo-2,4-difluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 102855477) 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)-2-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-2,4-difluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
PubChem CID102855477
Molecular FormulaC13H13BrF2N4
Molecular Weight343.18 g/mol
Exact Mass342.03
IUPAC Name4-N-(5-bromo-2,4-difluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)c1nc(N)cc(Nc2cc(Br)c(F)cc2F)n1
InChIInChI=1S/C13H13BrF2N4/c1-6(2)13-19-11(17)5-12(20-13)18-10-3-7(14)8(15)4-9(10)16/h3-6H,1-2H3,(H3,17,18,19,20)
InChIKeyANTXGFACJRFKLM-UHFFFAOYSA-N
XLogP3.97
TPSA63.83 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 ≤ 53.97
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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Related Compounds

4-N-(4-bromo-2-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80955693
6-bromo-N-(4-bromo-2,5-difluorophenyl)-2-propan-2-ylpyrimidin-4-amine
CID 107614831
4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine
CID 107608342
4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 107580802
4-N-(4-chloro-2-iodophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 107639116
N-(5-bromo-2,4-difluorophenyl)-6-hydrazinylpyrazin-2-amine
CID 102855667
N-(3-bromo-4-fluorophenyl)-6-chloro-2-propan-2-ylpyrimidin-4-amine
CID 104780296
4-N-(2-methoxy-5-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80955939
4-N-(3-methylbutan-2-yl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80955801
4-N-(4-bromo-2-fluorophenyl)-6-N-ethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80955572
N-(5-bromo-2,4-difluorophenyl)-2-cyclopropyl-6-hydrazinylpyrimidin-4-amine
CID 102855651
4-N-naphthalen-2-yl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80967290

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2,4-difluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-bromo-2,4-difluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine (CID 102855477) is 4-N-(5-bromo-2,4-difluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-bromo-2,4-difluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-bromo-2,4-difluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine is CC(C)c1nc(N)cc(Nc2cc(Br)c(F)cc2F)n1.
What is the InChIKey of 4-N-(5-bromo-2,4-difluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is ANTXGFACJRFKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N4/c1-6(2)13-19-11(17)5-12(20-13)18-10-3-7(14)8(15)4-9(10)16/h3-6H,1-2H3,(H3,17,18,19,20).
What are the key properties of 4-N-(5-bromo-2,4-difluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine?
4-N-(5-bromo-2,4-difluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 343.18 g/mol, XLogP of 3.97, 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)-2-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 102855477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).