5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid

C20H30N2O2 — CID 172831197

IUPAC5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid
SMILESC#Cc1nc(C(=O)O)ncc1CCCCCCCCCC(C)(C)C
InChIInChI=1S/C20H30N2O2/c1-5-17-16(15-21-18(22-17)19(23)24)13-11-9-7-6-8-10-12-14-20(2,3)4/h1,15H,6-14H2,2-4H3,(H,23,24)
InChIKeyVNNGOEXBXMLXKK-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.87
Rot. Bonds10

About 5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid

5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid (PubChem CID 172831197) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid
PubChem CID172831197
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid
SMILESC#Cc1nc(C(=O)O)ncc1CCCCCCCCCC(C)(C)C
InChIInChI=1S/C20H30N2O2/c1-5-17-16(15-21-18(22-17)19(23)24)13-11-9-7-6-8-10-12-14-20(2,3)4/h1,15H,6-14H2,2-4H3,(H,23,24)
InChIKeyVNNGOEXBXMLXKK-UHFFFAOYSA-N
XLogP4.87
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid?
The IUPAC name of 5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid (CID 172831197) is 5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid?
The canonical SMILES for 5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid is C#Cc1nc(C(=O)O)ncc1CCCCCCCCCC(C)(C)C.
What is the InChIKey of 5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid?
The InChIKey is VNNGOEXBXMLXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-5-17-16(15-21-18(22-17)19(23)24)13-11-9-7-6-8-10-12-14-20(2,3)4/h1,15H,6-14H2,2-4H3,(H,23,24).
What are the key properties of 5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid?
5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid has a molecular weight of 330.47 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid is sourced from PubChem (CID 172831197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).