2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid

C9H10Cl2N2O2S — CID 46854107

IUPAC2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid
SMILESCCCCSc1nc(Cl)c(C(=O)O)c(Cl)n1
InChIInChI=1S/C9H10Cl2N2O2S/c1-2-3-4-16-9-12-6(10)5(8(14)15)7(11)13-9/h2-4H2,1H3,(H,14,15)
InChIKeyUVKGXXOFIMVYMR-UHFFFAOYSA-N
MW281.16 g/mol
LogP3.37
Rot. Bonds5

About 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid

2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid (PubChem CID 46854107) has the molecular formula C9H10Cl2N2O2S and a molecular weight of 281.16 g/mol. Its IUPAC name is 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid
PubChem CID46854107
Molecular FormulaC9H10Cl2N2O2S
Molecular Weight281.16 g/mol
Exact Mass279.98
IUPAC Name2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid
SMILESCCCCSc1nc(Cl)c(C(=O)O)c(Cl)n1
InChIInChI=1S/C9H10Cl2N2O2S/c1-2-3-4-16-9-12-6(10)5(8(14)15)7(11)13-9/h2-4H2,1H3,(H,14,15)
InChIKeyUVKGXXOFIMVYMR-UHFFFAOYSA-N
XLogP3.37
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid
CID 22053577
Ethyl 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylate
CID 533817
Methyl 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxylate
CID 71304416
Ethyl [(4,6-dichloro-5-formylpyrimidin-2-yl)-sulfanyl]acetate
CID 129757485
4-Chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid
CID 20036879
2-(4,6-Dichloro-5-methylpyrimidin-2-yl)sulfanylacetic acid
CID 21557338
4,6-Dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid
CID 46854108
Methyl 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylate
CID 46854259
Methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate
CID 46854260
4,6-Dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid
CID 87544049
4,6-Dichloro-2-isopropylpyrimidine-5-carboxylic acid
CID 88548143
4-Chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride
CID 88630379

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid?
The IUPAC name of 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid (CID 46854107) is 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid?
The canonical SMILES for 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid is CCCCSc1nc(Cl)c(C(=O)O)c(Cl)n1.
What is the InChIKey of 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid?
The InChIKey is UVKGXXOFIMVYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2O2S/c1-2-3-4-16-9-12-6(10)5(8(14)15)7(11)13-9/h2-4H2,1H3,(H,14,15).
What are the key properties of 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid?
2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid has a molecular weight of 281.16 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid is sourced from PubChem (CID 46854107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).