5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid

C16H16Cl2N2O4 — CID 136509348

IUPAC5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)nc(Cc2cccc(Cl)c2Cl)[nH]c1=O
InChIInChI=1S/C16H16Cl2N2O4/c1-2-3-7-24-14-13(16(22)23)19-11(20-15(14)21)8-9-5-4-6-10(17)12(9)18/h4-6H,2-3,7-8H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyFYVNSWZLPSUFRR-UHFFFAOYSA-N
MW371.22 g/mol
LogP3.54
Rot. Bonds7

About 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid

5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 136509348) has the molecular formula C16H16Cl2N2O4 and a molecular weight of 371.22 g/mol. Its IUPAC name is 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID136509348
Molecular FormulaC16H16Cl2N2O4
Molecular Weight371.22 g/mol
Exact Mass370.05
IUPAC Name5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)nc(Cc2cccc(Cl)c2Cl)[nH]c1=O
InChIInChI=1S/C16H16Cl2N2O4/c1-2-3-7-24-14-13(16(22)23)19-11(20-15(14)21)8-9-5-4-6-10(17)12(9)18/h4-6H,2-3,7-8H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyFYVNSWZLPSUFRR-UHFFFAOYSA-N
XLogP3.54
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-Dichlorobenzyl)-5,6-Dihydroxypyrimidine-4-Carboxylic Acid
CID 135566479
methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 135928512
methyl 2-[(2,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 168279151
2-[(2,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 168291350
methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 141295068
4-carboxy-2-[(3,4-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-5-olate
CID 136246384
5-Benzyloxy-2-(2,6-dichlorobenzyl)-6-oxo-3,6-dihydro-pyrimidine-4-carboxylic acid
CID 136348534
5-Benzyloxy-2-(2,3-dichlorobenzyl)-6-hydroxypyrimidine-4-carboxylic acid tert-butyl ester
CID 136348542
5-Benzyloxy-2-(2,3-dichlorobenzyl)-6-hydroxypyrimidine-4-carboxylic acid
CID 136348543
tert-butyl 5-butoxy-2-[[2-(2-chlorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 136493883
5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136509293
5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide
CID 136509314

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 136509348) is 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is CCCCOc1c(C(=O)O)nc(Cc2cccc(Cl)c2Cl)[nH]c1=O.
What is the InChIKey of 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is FYVNSWZLPSUFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4/c1-2-3-7-24-14-13(16(22)23)19-11(20-15(14)21)8-9-5-4-6-10(17)12(9)18/h4-6H,2-3,7-8H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 371.22 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136509348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).