6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione

C13H13ClN2O3S — CID 66573191

IUPAC6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione
SMILESCCOCn1c(Sc2cccc(Cl)c2)cc(=O)[nH]c1=O
InChIInChI=1S/C13H13ClN2O3S/c1-2-19-8-16-12(7-11(17)15-13(16)18)20-10-5-3-4-9(14)6-10/h3-7H,2,8H2,1H3,(H,15,17,18)
InChIKeyNENLSUXQTJJLJN-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.34
Rot. Bonds5

About 6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione

6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione (PubChem CID 66573191) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione
PubChem CID66573191
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione
SMILESCCOCn1c(Sc2cccc(Cl)c2)cc(=O)[nH]c1=O
InChIInChI=1S/C13H13ClN2O3S/c1-2-19-8-16-12(7-11(17)15-13(16)18)20-10-5-3-4-9(14)6-10/h3-7H,2,8H2,1H3,(H,15,17,18)
InChIKeyNENLSUXQTJJLJN-UHFFFAOYSA-N
XLogP2.34
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione (CID 66573191) is 6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione is CCOCn1c(Sc2cccc(Cl)c2)cc(=O)[nH]c1=O.
What is the InChIKey of 6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is NENLSUXQTJJLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-2-19-8-16-12(7-11(17)15-13(16)18)20-10-5-3-4-9(14)6-10/h3-7H,2,8H2,1H3,(H,15,17,18).
What are the key properties of 6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione?
6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 312.78 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)sulfanyl-1-(ethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 66573191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).