4-butylpyrimidine-2-carboxylic acid

C9H12N2O2 — CID 71402488

IUPAC4-butylpyrimidine-2-carboxylic acid
SMILESCCCCc1ccnc(C(=O)O)n1
InChIInChI=1S/C9H12N2O2/c1-2-3-4-7-5-6-10-8(11-7)9(12)13/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyYUHJORJAOWLUTF-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.52
Rot. Bonds4

About 4-butylpyrimidine-2-carboxylic acid

4-butylpyrimidine-2-carboxylic acid (PubChem CID 71402488) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-butylpyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-butylpyrimidine-2-carboxylic acid
PubChem CID71402488
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-butylpyrimidine-2-carboxylic acid
SMILESCCCCc1ccnc(C(=O)O)n1
InChIInChI=1S/C9H12N2O2/c1-2-3-4-7-5-6-10-8(11-7)9(12)13/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyYUHJORJAOWLUTF-UHFFFAOYSA-N
XLogP1.52
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-methylpyrimidine-2-carboxylate
CID 45082032
4-Methylpyrimidine-2-carboxylic acid
CID 28950340
3-(2-Methylpyrimidin-4-yl)propanoic acid
CID 82597081
Lithium 4-methylpyrimidine-2-carboxylate
CID 138040119
[4-(1,1-Difluoroethyl)pyrimidin-2-yl]methanol
CID 155943805
[Isobutyl(2-methyl-6-propylpyrimidin-4-yl)amino]acetic acid
CID 122561099
4-(Fluoromethyl)pyrimidine-2-carboxylic acid
CID 90296900
5-[(E)-4-(1-fluorocyclobutyl)but-2-enyl]-4-methylpyrimidine-2-carboxylic acid
CID 179047492
5-[(Z)-4-cyclobutyl-3-fluorobut-2-enyl]-4-methylpyrimidine-2-carboxylic acid
CID 179047495
5-[(E)-3-cyclopentyl-3-fluoroprop-2-enyl]-4-methylpyrimidine-2-carboxylic acid
CID 179047544
5-[(Z)-3-cyclopentyl-2-fluoroprop-2-enyl]-4-methylpyrimidine-2-carboxylic acid
CID 179047671
5-[(Z)-3-cyclopentyl-3-fluoroprop-2-enyl]-4-methylpyrimidine-2-carboxylic acid
CID 179047771

Frequently Asked Questions

What is the IUPAC name of 4-butylpyrimidine-2-carboxylic acid?
The IUPAC name of 4-butylpyrimidine-2-carboxylic acid (CID 71402488) is 4-butylpyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-butylpyrimidine-2-carboxylic acid?
The canonical SMILES for 4-butylpyrimidine-2-carboxylic acid is CCCCc1ccnc(C(=O)O)n1.
What is the InChIKey of 4-butylpyrimidine-2-carboxylic acid?
The InChIKey is YUHJORJAOWLUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-3-4-7-5-6-10-8(11-7)9(12)13/h5-6H,2-4H2,1H3,(H,12,13).
What are the key properties of 4-butylpyrimidine-2-carboxylic acid?
4-butylpyrimidine-2-carboxylic acid has a molecular weight of 180.21 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylpyrimidine-2-carboxylic acid is sourced from PubChem (CID 71402488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).