4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine

C12H12BrFN4 — CID 107580700

IUPAC4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N)ncc2F)cc(C)c1Br
InChIInChI=1S/C12H12BrFN4/c1-6-3-8(4-7(2)10(6)13)17-11-9(14)5-16-12(15)18-11/h3-5H,1-2H3,(H3,15,16,17,18)
InChIKeyLOYCRDLKNHOTPY-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.32
Rot. Bonds2

About 4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine

4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 107580700) has the molecular formula C12H12BrFN4 and a molecular weight of 311.16 g/mol. Its IUPAC name is 4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID107580700
Molecular FormulaC12H12BrFN4
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC Name4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N)ncc2F)cc(C)c1Br
InChIInChI=1S/C12H12BrFN4/c1-6-3-8(4-7(2)10(6)13)17-11-9(14)5-16-12(15)18-11/h3-5H,1-2H3,(H3,15,16,17,18)
InChIKeyLOYCRDLKNHOTPY-UHFFFAOYSA-N
XLogP3.32
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine
CID 80824688
4-N-(4-bromo-2,6-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 80847198
4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 107580670
4-N-(4-ethyl-3-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 114250651
4-N-(3-fluoro-5-methylphenyl)-5-methylpyrimidine-2,4-diamine
CID 80851369
2-N-(4-bromo-3,5-dimethylphenyl)-3-methylpyridine-2,5-diamine
CID 107571400
5-fluoro-4-N-(5-fluoro-2-methylphenyl)pyrimidine-2,4-diamine
CID 80762276
5-fluoro-4-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 80759997
4-N-(4-bromo-2-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 80772789
4-N-(3-bromo-2-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 107638778
4-N-(3-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 80761188
4-N-(3-ethylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 80762166

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine (CID 107580700) is 4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine is Cc1cc(Nc2nc(N)ncc2F)cc(C)c1Br.
What is the InChIKey of 4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is LOYCRDLKNHOTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4/c1-6-3-8(4-7(2)10(6)13)17-11-9(14)5-16-12(15)18-11/h3-5H,1-2H3,(H3,15,16,17,18).
What are the key properties of 4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine?
4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 311.16 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-3,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 107580700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).