4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid

C11H14N6O2 — CID 103248664

IUPAC4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCC(NCc1ncncc1C(=O)O)c1nncn1C
InChIInChI=1S/C11H14N6O2/c1-7(10-16-15-6-17(10)2)13-4-9-8(11(18)19)3-12-5-14-9/h3,5-7,13H,4H2,1-2H3,(H,18,19)
InChIKeyWQXOBNJFCRSNSJ-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.15
Rot. Bonds5

About 4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid

4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 103248664) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID103248664
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCC(NCc1ncncc1C(=O)O)c1nncn1C
InChIInChI=1S/C11H14N6O2/c1-7(10-16-15-6-17(10)2)13-4-9-8(11(18)19)3-12-5-14-9/h3,5-7,13H,4H2,1-2H3,(H,18,19)
InChIKeyWQXOBNJFCRSNSJ-UHFFFAOYSA-N
XLogP0.15
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103245311
2-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 103248668
4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103245711
4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103267382
4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103257740
4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103247700
4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265980
5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103248690
5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 113432461
4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 106231876
4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106162322
1-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 62700669

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid (CID 103248664) is 4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid is CC(NCc1ncncc1C(=O)O)c1nncn1C.
What is the InChIKey of 4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is WQXOBNJFCRSNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-7(10-16-15-6-17(10)2)13-4-9-8(11(18)19)3-12-5-14-9/h3,5-7,13H,4H2,1-2H3,(H,18,19).
What are the key properties of 4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103248664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).