4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid

C13H21N3O3 — CID 103246867

IUPAC4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)CCOCCNCc1ncncc1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-10(2)3-5-19-6-4-14-8-12-11(13(17)18)7-15-9-16-12/h7,9-10,14H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyJWXBPWISFWXMQM-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.33
Rot. Bonds9

About 4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid

4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 103246867) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID103246867
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)CCOCCNCc1ncncc1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-10(2)3-5-19-6-4-14-8-12-11(13(17)18)7-15-9-16-12/h7,9-10,14H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyJWXBPWISFWXMQM-UHFFFAOYSA-N
XLogP1.33
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.33
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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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid (CID 103246867) is 4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid is CC(C)CCOCCNCc1ncncc1C(=O)O.
What is the InChIKey of 4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is JWXBPWISFWXMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10(2)3-5-19-6-4-14-8-12-11(13(17)18)7-15-9-16-12/h7,9-10,14H,3-6,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid?
4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103246867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).