4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid

C14H14BrN3O2 — CID 103245711

IUPAC4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCC(NCc1ncncc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrN3O2/c1-9(10-2-4-11(15)5-3-10)17-7-13-12(14(19)20)6-16-8-18-13/h2-6,8-9,17H,7H2,1H3,(H,19,20)
InChIKeyBZDRABPWUNXPJP-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.79
Rot. Bonds5

About 4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid

4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 103245711) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID103245711
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCC(NCc1ncncc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrN3O2/c1-9(10-2-4-11(15)5-3-10)17-7-13-12(14(19)20)6-16-8-18-13/h2-6,8-9,17H,7H2,1H3,(H,19,20)
InChIKeyBZDRABPWUNXPJP-UHFFFAOYSA-N
XLogP2.79
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103257740
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103258737
4-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103245311
4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103248664
4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265980
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874
4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103267382
4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106162322
4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103247624
4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265434
4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103247700

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid (CID 103245711) is 4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid is CC(NCc1ncncc1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is BZDRABPWUNXPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-9(10-2-4-11(15)5-3-10)17-7-13-12(14(19)20)6-16-8-18-13/h2-6,8-9,17H,7H2,1H3,(H,19,20).
What are the key properties of 4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 336.19 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103245711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).