4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid

C12H19N3O3 — CID 103242705

IUPAC4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid
SMILESCCCCOCCNCc1ncncc1C(=O)O
InChIInChI=1S/C12H19N3O3/c1-2-3-5-18-6-4-13-8-11-10(12(16)17)7-14-9-15-11/h7,9,13H,2-6,8H2,1H3,(H,16,17)
InChIKeyOKKYMYFQMGRJDS-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.08
Rot. Bonds9

About 4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid

4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103242705) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103242705
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid
SMILESCCCCOCCNCc1ncncc1C(=O)O
InChIInChI=1S/C12H19N3O3/c1-2-3-5-18-6-4-13-8-11-10(12(16)17)7-14-9-15-11/h7,9,13H,2-6,8H2,1H3,(H,16,17)
InChIKeyOKKYMYFQMGRJDS-UHFFFAOYSA-N
XLogP1.08
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.08
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-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103264712
4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103246867
4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103262153
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 106305652
4-(propoxymethyl)pyrimidine-5-carboxylic acid
CID 102973610
4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106294451
4-[(3-pyrazol-1-ylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103263433
2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid
CID 103242710
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid (CID 103242705) is 4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid is CCCCOCCNCc1ncncc1C(=O)O.
What is the InChIKey of 4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is OKKYMYFQMGRJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-3-5-18-6-4-13-8-11-10(12(16)17)7-14-9-15-11/h7,9,13H,2-6,8H2,1H3,(H,16,17).
What are the key properties of 4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103242705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).