4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine

C12H12BrFN4O — CID 80804520

IUPAC4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(Nc2cc(Br)ccc2OC)n1
InChIInChI=1S/C12H12BrFN4O/c1-15-12-16-6-8(14)11(18-12)17-9-5-7(13)3-4-10(9)19-2/h3-6H,1-2H3,(H2,15,16,17,18)
InChIKeyLHWFCNRQNYKVPU-UHFFFAOYSA-N
MW327.16 g/mol
LogP3.17
Rot. Bonds4

About 4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine

4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80804520) has the molecular formula C12H12BrFN4O and a molecular weight of 327.16 g/mol. Its IUPAC name is 4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
PubChem CID80804520
Molecular FormulaC12H12BrFN4O
Molecular Weight327.16 g/mol
Exact Mass326.02
IUPAC Name4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(Nc2cc(Br)ccc2OC)n1
InChIInChI=1S/C12H12BrFN4O/c1-15-12-16-6-8(14)11(18-12)17-9-5-7(13)3-4-10(9)19-2/h3-6H,1-2H3,(H2,15,16,17,18)
InChIKeyLHWFCNRQNYKVPU-UHFFFAOYSA-N
XLogP3.17
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-N-(5-bromo-2-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80785165
4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 107639327
4-N-(2-bromophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80760549
4-N-(2,5-dimethoxyphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80767862
5-bromo-N-(5-bromo-2-methoxyphenyl)-2-chloropyrimidin-4-amine
CID 79073075
5-fluoro-2-N-methyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine
CID 80824444
4-N-(5-chloro-2-methoxyphenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80737026
5-bromo-4-N-(5-bromo-2-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80789337
2-N-(5-amino-2-methoxyphenyl)-5-fluoro-4-N-phenylpyrimidine-2,4-diamine
CID 89188920
5-bromo-4-(4-bromo-2-fluorophenoxy)-N-methylpyrimidin-2-amine
CID 80881931
4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 114677329
4-N-(5-bromo-2-methoxyphenyl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80804931

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine (CID 80804520) is 4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(F)c(Nc2cc(Br)ccc2OC)n1.
What is the InChIKey of 4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is LHWFCNRQNYKVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O/c1-15-12-16-6-8(14)11(18-12)17-9-5-7(13)3-4-10(9)19-2/h3-6H,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 327.16 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-2-methoxyphenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80804520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).