4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid

C14H14BrN3O2 — CID 103257740

IUPAC4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
SMILESC[C@H](NCc1ncncc1C(=O)O)c1ccccc1Br
InChIInChI=1S/C14H14BrN3O2/c1-9(10-4-2-3-5-12(10)15)17-7-13-11(14(19)20)6-16-8-18-13/h2-6,8-9,17H,7H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeySWVZAMTXFLYTQD-VIFPVBQESA-N
MW336.19 g/mol
LogP2.79
Rot. Bonds5

About 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid

4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 103257740) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
PubChem CID103257740
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
SMILESC[C@H](NCc1ncncc1C(=O)O)c1ccccc1Br
InChIInChI=1S/C14H14BrN3O2/c1-9(10-4-2-3-5-12(10)15)17-7-13-11(14(19)20)6-16-8-18-13/h2-6,8-9,17H,7H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeySWVZAMTXFLYTQD-VIFPVBQESA-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

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Related Compounds

4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103245711
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
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257628
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 81383105
4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 106231876
4-[(pyrrol-1-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103255594
3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid
CID 81383114
1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 60978097
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257756
N-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]phenyl]acetamide
CID 27655078
1-(2-bromophenyl)-N-(quinoxalin-2-ylmethyl)ethanamine
CID 43780222

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid (CID 103257740) is 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid is C[C@H](NCc1ncncc1C(=O)O)c1ccccc1Br.
What is the InChIKey of 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is SWVZAMTXFLYTQD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-9(10-4-2-3-5-12(10)15)17-7-13-11(14(19)20)6-16-8-18-13/h2-6,8-9,17H,7H2,1H3,(H,19,20)/t9-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid?
4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]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-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103257740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).