2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid

C12H19N3O3 — CID 107554394

IUPAC2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid
SMILESCCCCOCCCNc1nccc(C(=O)O)n1
InChIInChI=1S/C12H19N3O3/c1-2-3-8-18-9-4-6-13-12-14-7-5-10(15-12)11(16)17/h5,7H,2-4,6,8-9H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyHLUJUYDRWSKBJB-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.79
Rot. Bonds9

About 2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid

2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid (PubChem CID 107554394) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid
PubChem CID107554394
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid
SMILESCCCCOCCCNc1nccc(C(=O)O)n1
InChIInChI=1S/C12H19N3O3/c1-2-3-8-18-9-4-6-13-12-14-7-5-10(15-12)11(16)17/h5,7H,2-4,6,8-9H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyHLUJUYDRWSKBJB-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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

2-(3-propoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554293
2-[3-(2-methoxyethoxy)propylamino]pyrimidine-4-carboxylic acid
CID 114098769
2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid
CID 107553989
2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid
CID 166331121
2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
CID 107554244
2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid
CID 106342754
2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid
CID 106162730
4-methyl-N-(3-propoxypropyl)pyrimidin-2-amine
CID 82944082
2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid
CID 107554425
N-(3-methoxypropyl)-2-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109299972
2-(3-butoxypropylamino)pyridine-3-carboxylic acid
CID 82341813
4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109296322

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid (CID 107554394) is 2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid is CCCCOCCCNc1nccc(C(=O)O)n1.
What is the InChIKey of 2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid?
The InChIKey is HLUJUYDRWSKBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-3-8-18-9-4-6-13-12-14-7-5-10(15-12)11(16)17/h5,7H,2-4,6,8-9H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid?
2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).