ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C15H14Cl2N2O3S — CID 7585650

IUPACethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCc2ccc(Cl)cc2Cl)nc(=O)[nH]c1C
InChIInChI=1S/C15H14Cl2N2O3S/c1-3-22-14(20)12-8(2)18-15(21)19-13(12)23-7-9-4-5-10(16)6-11(9)17/h4-6H,3,7H2,1-2H3,(H,18,19,21)
InChIKeyXBJUINKYKXGZEF-UHFFFAOYSA-N
MW373.26 g/mol
LogP3.85
Rot. Bonds5

About ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 7585650) has the molecular formula C15H14Cl2N2O3S and a molecular weight of 373.26 g/mol. Its IUPAC name is ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID7585650
Molecular FormulaC15H14Cl2N2O3S
Molecular Weight373.26 g/mol
Exact Mass372.01
IUPAC Nameethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCc2ccc(Cl)cc2Cl)nc(=O)[nH]c1C
InChIInChI=1S/C15H14Cl2N2O3S/c1-3-22-14(20)12-8(2)18-15(21)19-13(12)23-7-9-4-5-10(16)6-11(9)17/h4-6H,3,7H2,1-2H3,(H,18,19,21)
InChIKeyXBJUINKYKXGZEF-UHFFFAOYSA-N
XLogP3.85
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 7585650) is ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCc2ccc(Cl)cc2Cl)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is XBJUINKYKXGZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3S/c1-3-22-14(20)12-8(2)18-15(21)19-13(12)23-7-9-4-5-10(16)6-11(9)17/h4-6H,3,7H2,1-2H3,(H,18,19,21).
What are the key properties of ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 373.26 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7585650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).