2-dodecoxypyrimidine-5-carboxylic acid

C17H28N2O3 — CID 19979019

IUPAC2-dodecoxypyrimidine-5-carboxylic acid
SMILESCCCCCCCCCCCCOc1ncc(C(=O)O)cn1
InChIInChI=1S/C17H28N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-22-17-18-13-15(14-19-17)16(20)21/h13-14H,2-12H2,1H3,(H,20,21)
InChIKeyZERMYFANKZUUOW-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.47
Rot. Bonds13

About 2-dodecoxypyrimidine-5-carboxylic acid

2-dodecoxypyrimidine-5-carboxylic acid (PubChem CID 19979019) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-dodecoxypyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-dodecoxypyrimidine-5-carboxylic acid
PubChem CID19979019
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name2-dodecoxypyrimidine-5-carboxylic acid
SMILESCCCCCCCCCCCCOc1ncc(C(=O)O)cn1
InChIInChI=1S/C17H28N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-22-17-18-13-15(14-19-17)16(20)21/h13-14H,2-12H2,1H3,(H,20,21)
InChIKeyZERMYFANKZUUOW-UHFFFAOYSA-N
XLogP4.47
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hexoxypyridine-3-carboxylic acid
CID 63850317
2-octoxypyrimidin-5-amine
CID 61145971
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
5-heptyl-2-hexoxypyrimidine
CID 102401723
2-hexoxy-5-hexylpyrimidine
CID 67907771
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
ethane;4-octoxybenzoic acid
CID 144740890
3,4-di(tridecoxy)benzoic acid
CID 66940296
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxypyrimidine-5-carboxylic acid?
The IUPAC name of 2-dodecoxypyrimidine-5-carboxylic acid (CID 19979019) is 2-dodecoxypyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-dodecoxypyrimidine-5-carboxylic acid?
The canonical SMILES for 2-dodecoxypyrimidine-5-carboxylic acid is CCCCCCCCCCCCOc1ncc(C(=O)O)cn1.
What is the InChIKey of 2-dodecoxypyrimidine-5-carboxylic acid?
The InChIKey is ZERMYFANKZUUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-22-17-18-13-15(14-19-17)16(20)21/h13-14H,2-12H2,1H3,(H,20,21).
What are the key properties of 2-dodecoxypyrimidine-5-carboxylic acid?
2-dodecoxypyrimidine-5-carboxylic acid has a molecular weight of 308.42 g/mol, XLogP of 4.47, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxypyrimidine-5-carboxylic acid is sourced from PubChem (CID 19979019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).