6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid

C16H18N2O3 — CID 21393239

IUPAC6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid
SMILESCCCCCc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C16H18N2O3/c1-2-3-4-5-11-6-8-12(9-7-11)14-17-10-13(16(20)21)15(19)18-14/h6-10H,2-5H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyDUZAKIOSLRHDEZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.87
Rot. Bonds6

About 6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid

6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 21393239) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID21393239
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid
SMILESCCCCCc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C16H18N2O3/c1-2-3-4-5-11-6-8-12(9-7-11)14-17-10-13(16(20)21)15(19)18-14/h6-10H,2-5H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyDUZAKIOSLRHDEZ-UHFFFAOYSA-N
XLogP2.87
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 21388807
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
2-(4-octylphenyl)benzoic acid
CID 23035037
6-oxo-2-(3-phenylpropyl)-1H-pyrimidine-5-carboxylic acid
CID 82168303
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
2-amino-6-oxo-4-(4-pentylphenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169406597
2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
CID 57180367
N-(3-butoxypropyl)-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786174
2-phenyl-5-undecyl-1H-imidazole
CID 154198104
2,3-bis[(4-hexylphenyl)methyl]terephthalic acid
CID 141067954

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid (CID 21393239) is 6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid is CCCCCc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of 6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is DUZAKIOSLRHDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-3-4-5-11-6-8-12(9-7-11)14-17-10-13(16(20)21)15(19)18-14/h6-10H,2-5H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid?
6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 21393239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).