4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid

C13H21N3O3 — CID 103264712

IUPAC4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid
SMILESCCCCOCCCNCc1ncncc1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-2-3-6-19-7-4-5-14-9-12-11(13(17)18)8-15-10-16-12/h8,10,14H,2-7,9H2,1H3,(H,17,18)
InChIKeyQAADZSVLRQAGFL-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.47
Rot. Bonds10

About 4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid

4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103264712) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103264712
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid
SMILESCCCCOCCCNCc1ncncc1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-2-3-6-19-7-4-5-14-9-12-11(13(17)18)8-15-10-16-12/h8,10,14H,2-7,9H2,1H3,(H,17,18)
InChIKeyQAADZSVLRQAGFL-UHFFFAOYSA-N
XLogP1.47
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103242705
4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103246867
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103262153
4-[(3-pyrazol-1-ylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103263433
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 106305652
4-(propoxymethyl)pyrimidine-5-carboxylic acid
CID 102973610
4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106287935
4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103247044
4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265434
4-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103243699
1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631470

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid (CID 103264712) is 4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid is CCCCOCCCNCc1ncncc1C(=O)O.
What is the InChIKey of 4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is QAADZSVLRQAGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-3-6-19-7-4-5-14-9-12-11(13(17)18)8-15-10-16-12/h8,10,14H,2-7,9H2,1H3,(H,17,18).
What are the key properties of 4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103264712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).