4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid

C6H4Cl2N2O2S — CID 87544049

IUPAC4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c(Cl)nc(CS)nc1Cl
InChIInChI=1S/C6H4Cl2N2O2S/c7-4-3(6(11)12)5(8)10-2(1-13)9-4/h13H,1H2,(H,11,12)
InChIKeyCDRCKHAJWJADOM-UHFFFAOYSA-N
MW239.08 g/mol
LogP1.91
Rot. Bonds2

About 4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid

4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 87544049) has the molecular formula C6H4Cl2N2O2S and a molecular weight of 239.08 g/mol. Its IUPAC name is 4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid
PubChem CID87544049
Molecular FormulaC6H4Cl2N2O2S
Molecular Weight239.08 g/mol
Exact Mass237.94
IUPAC Name4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c(Cl)nc(CS)nc1Cl
InChIInChI=1S/C6H4Cl2N2O2S/c7-4-3(6(11)12)5(8)10-2(1-13)9-4/h13H,1H2,(H,11,12)
InChIKeyCDRCKHAJWJADOM-UHFFFAOYSA-N
XLogP1.91
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid
CID 22053577
Trichloropyrimidine-5-carboxylic acid
CID 20083957
4,6-Dichloro-2-methylpyrimidine-5-carboxylic acid
CID 58265017
Methyl 4,6-dichloro-2-methylpyrimidine-5-carboxylate
CID 130056470
4,6-Dichloro-2-methylthio-pyrimidine-5-carboxylic acid
CID 86643708
2-Butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid
CID 46854107
4-Amino-2,6-dichloropyrimidine-5-carboxylic acid
CID 84015434
4,6-Dichloro-2-(dimethylamino)-5-pyrimidinecarboxylic acid
CID 86237736
4-Chloro-2-methanethioylpyrimidine-5-carboxylic acid
CID 87890317
4-Chloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid
CID 87890318
4,6-Dichloro-2-isopropylpyrimidine-5-carboxylic acid
CID 88548143
2,4,6-Trichloropyrimidine-5-carboxylic acid;hydrochloride
CID 88632817

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid (CID 87544049) is 4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid is O=C(O)c1c(Cl)nc(CS)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is CDRCKHAJWJADOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2N2O2S/c7-4-3(6(11)12)5(8)10-2(1-13)9-4/h13H,1H2,(H,11,12).
What are the key properties of 4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid?
4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 239.08 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 87544049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).