5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine

C11H8BrF3N4 — CID 80825733

IUPAC5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(Nc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C11H8BrF3N4/c1-16-11-17-4-6(12)10(19-11)18-5-2-7(13)9(15)8(14)3-5/h2-4H,1H3,(H2,16,17,18,19)
InChIKeyLYHSLEBELOLUSB-UHFFFAOYSA-N
MW333.11 g/mol
LogP3.44
Rot. Bonds3

About 5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine

5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine (PubChem CID 80825733) has the molecular formula C11H8BrF3N4 and a molecular weight of 333.11 g/mol. Its IUPAC name is 5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine
PubChem CID80825733
Molecular FormulaC11H8BrF3N4
Molecular Weight333.11 g/mol
Exact Mass331.99
IUPAC Name5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(Nc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C11H8BrF3N4/c1-16-11-17-4-6(12)10(19-11)18-5-2-7(13)9(15)8(14)3-5/h2-4H,1H3,(H2,16,17,18,19)
InChIKeyLYHSLEBELOLUSB-UHFFFAOYSA-N
XLogP3.44
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.11
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-N-(3-bromo-4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 104781960
5-bromo-4-N-(4-chlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761431
5-bromo-4-N-(3-bromophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761231
5-bromo-4-N-(2,4-dichlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80759983
5-fluoro-2-N-methyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine
CID 107647119
5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 80728679
5-bromo-2-N-methyl-4-N-(4-propylphenyl)pyrimidine-2,4-diamine
CID 80780077
2-N-ethyl-5-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine
CID 80825104
5-fluoro-4-N-(4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761234
4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 107639327
5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine
CID 80801794
4-N-(4-bromo-2,6-difluorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80846756

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine (CID 80825733) is 5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine is CNc1ncc(Br)c(Nc2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of 5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is LYHSLEBELOLUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N4/c1-16-11-17-4-6(12)10(19-11)18-5-2-7(13)9(15)8(14)3-5/h2-4H,1H3,(H2,16,17,18,19).
What are the key properties of 5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine?
5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 333.11 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80825733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).