4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid

C11H13N3O2 — CID 103265980

IUPAC4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
SMILESC#CCC(C)NCc1ncncc1C(=O)O
InChIInChI=1S/C11H13N3O2/c1-3-4-8(2)13-6-10-9(11(15)16)5-12-7-14-10/h1,5,7-8,13H,4,6H2,2H3,(H,15,16)
InChIKeyLCEJYWFMUHAVMM-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.68
Rot. Bonds5

About 4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid

4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103265980) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103265980
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
SMILESC#CCC(C)NCc1ncncc1C(=O)O
InChIInChI=1S/C11H13N3O2/c1-3-4-8(2)13-6-10-9(11(15)16)5-12-7-14-10/h1,5,7-8,13H,4,6H2,2H3,(H,15,16)
InChIKeyLCEJYWFMUHAVMM-UHFFFAOYSA-N
XLogP0.68
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 106231876
4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103267382
4-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103245311
4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103247700
4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103252044
4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106162322
4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103245711
4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103257740
4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265434
4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103248664
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103258737
4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103246867

Frequently Asked Questions

What is the IUPAC name of 4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid (CID 103265980) is 4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid is C#CCC(C)NCc1ncncc1C(=O)O.
What is the InChIKey of 4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is LCEJYWFMUHAVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-3-4-8(2)13-6-10-9(11(15)16)5-12-7-14-10/h1,5,7-8,13H,4,6H2,2H3,(H,15,16).
What are the key properties of 4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103265980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).