5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine

C13H15BrN4O — CID 80801794

IUPAC5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(Nc2cccc(COC)c2)n1
InChIInChI=1S/C13H15BrN4O/c1-15-13-16-7-11(14)12(18-13)17-10-5-3-4-9(6-10)8-19-2/h3-7H,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyHPFDKACMFMUJJC-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.17
Rot. Bonds5

About 5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine

5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80801794) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine
PubChem CID80801794
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(Nc2cccc(COC)c2)n1
InChIInChI=1S/C13H15BrN4O/c1-15-13-16-7-11(14)12(18-13)17-10-5-3-4-9(6-10)8-19-2/h3-7H,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyHPFDKACMFMUJJC-UHFFFAOYSA-N
XLogP3.17
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-N-(3-bromophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761231
5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 80728679
5-bromo-6-hydrazinyl-N-[3-(methoxymethyl)phenyl]pyrimidin-4-amine
CID 114073042
[3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate
CID 163974561
5-bromo-4-N-(3-bromo-4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 104781960
3-(methoxymethyl)-N-methylaniline
CID 23080905
3-bromo-N-[3-(methoxymethyl)phenyl]pyridin-4-amine
CID 104778246
5-fluoro-4-N-[3-(methoxymethyl)phenyl]pyrimidine-2,4-diamine
CID 80802102
5-bromo-2-N-methyl-4-N-(4-propylphenyl)pyrimidine-2,4-diamine
CID 80780077
N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine
CID 106999908
5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80772365
5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine
CID 80825733

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine (CID 80801794) is 5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(Br)c(Nc2cccc(COC)c2)n1.
What is the InChIKey of 5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is HPFDKACMFMUJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-15-13-16-7-11(14)12(18-13)17-10-5-3-4-9(6-10)8-19-2/h3-7H,8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine?
5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 323.19 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80801794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).