4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid

C14H14BrN3O3 — CID 103242749

IUPAC4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid
SMILESCOCc1c(Br)cccc1NCc1ncncc1C(=O)O
InChIInChI=1S/C14H14BrN3O3/c1-21-7-10-11(15)3-2-4-12(10)17-6-13-9(14(19)20)5-16-8-18-13/h2-5,8,17H,6-7H2,1H3,(H,19,20)
InChIKeyOUZVMTUAVYIGDX-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.70
Rot. Bonds6

About 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid

4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 103242749) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid
PubChem CID103242749
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid
SMILESCOCc1c(Br)cccc1NCc1ncncc1C(=O)O
InChIInChI=1S/C14H14BrN3O3/c1-21-7-10-11(15)3-2-4-12(10)17-6-13-9(14(19)20)5-16-8-18-13/h2-5,8,17H,6-7H2,1H3,(H,19,20)
InChIKeyOUZVMTUAVYIGDX-UHFFFAOYSA-N
XLogP2.70
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103247624
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103233124
3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-(methoxymethyl)aniline
CID 104796784
4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103257740
[5-[[3-bromo-2-(methoxymethyl)anilino]methyl]furan-2-yl]methanol
CID 64591230
4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid
CID 107575599
4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid
CID 103232165
3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
CID 63452483
2-[3-bromo-2-(methoxymethyl)anilino]-N-ethylacetamide
CID 61166790
methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate
CID 103242753
4-[[(3-methoxyphenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103239885

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid (CID 103242749) is 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid is COCc1c(Br)cccc1NCc1ncncc1C(=O)O.
What is the InChIKey of 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is OUZVMTUAVYIGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-21-7-10-11(15)3-2-4-12(10)17-6-13-9(14(19)20)5-16-8-18-13/h2-5,8,17H,6-7H2,1H3,(H,19,20).
What are the key properties of 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid?
4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 352.19 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103242749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).