4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid

C14H14FN3O2 — CID 103258737

IUPAC4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
SMILESC[C@H](NCc1ncncc1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H14FN3O2/c1-9(10-3-2-4-11(15)5-10)17-7-13-12(14(19)20)6-16-8-18-13/h2-6,8-9,17H,7H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyLMMYTZYFKOWHGA-VIFPVBQESA-N
MW275.28 g/mol
LogP2.16
Rot. Bonds5

About 4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid

4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 103258737) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
PubChem CID103258737
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
SMILESC[C@H](NCc1ncncc1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H14FN3O2/c1-9(10-3-2-4-11(15)5-10)17-7-13-12(14(19)20)6-16-8-18-13/h2-6,8-9,17H,7H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyLMMYTZYFKOWHGA-VIFPVBQESA-N
XLogP2.16
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.16
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
2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258765
5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630989
2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103257740
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
5-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103258761
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-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
(1S)-1-(3-fluorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 81365024
1-(3-fluorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]ethanamine
CID 62414083

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid (CID 103258737) is 4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid is C[C@H](NCc1ncncc1C(=O)O)c1cccc(F)c1.
What is the InChIKey of 4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is LMMYTZYFKOWHGA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-9(10-3-2-4-11(15)5-10)17-7-13-12(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-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid?
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 275.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103258737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).