4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid

C13H12BrN3O3 — CID 103247624

IUPAC4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(Br)cc1NCc1ncncc1C(=O)O
InChIInChI=1S/C13H12BrN3O3/c1-20-12-3-2-8(14)4-10(12)16-6-11-9(13(18)19)5-15-7-17-11/h2-5,7,16H,6H2,1H3,(H,18,19)
InChIKeyKHKAYIVFMRHHNU-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.56
Rot. Bonds5

About 4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid

4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103247624) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103247624
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(Br)cc1NCc1ncncc1C(=O)O
InChIInChI=1S/C13H12BrN3O3/c1-20-12-3-2-8(14)4-10(12)16-6-11-9(13(18)19)5-15-7-17-11/h2-5,7,16H,6H2,1H3,(H,18,19)
InChIKeyKHKAYIVFMRHHNU-UHFFFAOYSA-N
XLogP2.56
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103233124
4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid
CID 103242749
2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid
CID 103247626
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973672
4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid
CID 107575599
4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103245711
6-[(5-bromo-2-methoxyanilino)methyl]pyridin-3-ol
CID 79783055
4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
CID 107528906
5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline
CID 62761956
5-bromo-2-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61223553
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[[(3-methoxyphenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103239885

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid (CID 103247624) is 4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid is COc1ccc(Br)cc1NCc1ncncc1C(=O)O.
What is the InChIKey of 4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is KHKAYIVFMRHHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-20-12-3-2-8(14)4-10(12)16-6-11-9(13(18)19)5-15-7-17-11/h2-5,7,16H,6H2,1H3,(H,18,19).
What are the key properties of 4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid?
4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 338.16 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103247624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).