3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline

C14H16BrN3O3 — CID 82860183

IUPAC3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2c(OC)ncnc2OC)c1
InChIInChI=1S/C14H16BrN3O3/c1-19-11-5-9(15)4-10(6-11)16-7-12-13(20-2)17-8-18-14(12)21-3/h4-6,8,16H,7H2,1-3H3
InChIKeyVCONSMKAFMVYSY-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.88
Rot. Bonds6

About 3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline

3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline (PubChem CID 82860183) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline
PubChem CID82860183
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2c(OC)ncnc2OC)c1
InChIInChI=1S/C14H16BrN3O3/c1-19-11-5-9(15)4-10(6-11)16-7-12-13(20-2)17-8-18-14(12)21-3/h4-6,8,16H,7H2,1-3H3
InChIKeyVCONSMKAFMVYSY-UHFFFAOYSA-N
XLogP2.88
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,5-dimethylaniline
CID 107571772
3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline
CID 82868424
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline
CID 62809831
3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline
CID 82868129
3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 102881005
3-bromo-5-methoxy-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 114015385
3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 82858152
3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 82860228
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-fluoro-4-methylaniline
CID 43552216
3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline
CID 82858320
3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
CID 82857286
3-bromo-5-methoxy-N-(quinolin-6-ylmethyl)aniline
CID 82860690

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline?
The IUPAC name of 3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline (CID 82860183) is 3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline is COc1cc(Br)cc(NCc2c(OC)ncnc2OC)c1.
What is the InChIKey of 3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline?
The InChIKey is VCONSMKAFMVYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-19-11-5-9(15)4-10(6-11)16-7-12-13(20-2)17-8-18-14(12)21-3/h4-6,8,16H,7H2,1-3H3.
What are the key properties of 3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline?
3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline has a molecular weight of 354.20 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline is sourced from PubChem (CID 82860183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).