2-but-3-ynoxypyrimidine-4-carboxylic acid

C9H8N2O3 — CID 107555077

IUPAC2-but-3-ynoxypyrimidine-4-carboxylic acid
SMILESC#CCCOc1nccc(C(=O)O)n1
InChIInChI=1S/C9H8N2O3/c1-2-3-6-14-9-10-5-4-7(11-9)8(12)13/h1,4-5H,3,6H2,(H,12,13)
InChIKeyUJXCFIJCESERFV-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.58
Rot. Bonds4

About 2-but-3-ynoxypyrimidine-4-carboxylic acid

2-but-3-ynoxypyrimidine-4-carboxylic acid (PubChem CID 107555077) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-but-3-ynoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-but-3-ynoxypyrimidine-4-carboxylic acid
PubChem CID107555077
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name2-but-3-ynoxypyrimidine-4-carboxylic acid
SMILESC#CCCOc1nccc(C(=O)O)n1
InChIInChI=1S/C9H8N2O3/c1-2-3-6-14-9-10-5-4-7(11-9)8(12)13/h1,4-5H,3,6H2,(H,12,13)
InChIKeyUJXCFIJCESERFV-UHFFFAOYSA-N
XLogP0.58
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)pyrimidine-4-carboxylic acid
CID 107554746
2-(2-pyrrolidin-1-ylethoxy)pyrimidine-4-carboxylic acid
CID 107554889
2-but-3-enoxypyrimidine-4-carboxylic acid
CID 107554637
2-(2,2-difluoroethoxy)pyrimidine-4-carboxylic acid
CID 107555001
2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid
CID 107555073
2-but-3-ynoxypyridine-3-carboxylic acid
CID 106794654
2-(furan-2-ylmethoxy)pyrimidine-4-carboxylic acid
CID 107554648
2-(hydroxymethyl)pyrimidine-4-carboxylic acid
CID 105430018
2-[(1-methylpiperidin-2-yl)methoxy]pyrimidine-4-carboxylic acid
CID 107554961
2-pentan-2-yloxypyrimidine-4-carboxylic acid
CID 107555052
2-(3,5-dimethoxyphenoxy)pyrimidine-4-carboxylic acid
CID 107554624
2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid
CID 118559418

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynoxypyrimidine-4-carboxylic acid?
The IUPAC name of 2-but-3-ynoxypyrimidine-4-carboxylic acid (CID 107555077) is 2-but-3-ynoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-but-3-ynoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 2-but-3-ynoxypyrimidine-4-carboxylic acid is C#CCCOc1nccc(C(=O)O)n1.
What is the InChIKey of 2-but-3-ynoxypyrimidine-4-carboxylic acid?
The InChIKey is UJXCFIJCESERFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-2-3-6-14-9-10-5-4-7(11-9)8(12)13/h1,4-5H,3,6H2,(H,12,13).
What are the key properties of 2-but-3-ynoxypyrimidine-4-carboxylic acid?
2-but-3-ynoxypyrimidine-4-carboxylic acid has a molecular weight of 192.17 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).