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

C17H20N2O3S — CID 7186044

IUPACethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCc2cc(C)ccc2C)nc(=O)[nH]c1C
InChIInChI=1S/C17H20N2O3S/c1-5-22-16(20)14-12(4)18-17(21)19-15(14)23-9-13-8-10(2)6-7-11(13)3/h6-8H,5,9H2,1-4H3,(H,18,19,21)
InChIKeyHPHQDUBFRSFCMC-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.16
Rot. Bonds5

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

ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 7186044) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID7186044
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCc2cc(C)ccc2C)nc(=O)[nH]c1C
InChIInChI=1S/C17H20N2O3S/c1-5-22-16(20)14-12(4)18-17(21)19-15(14)23-9-13-8-10(2)6-7-11(13)3/h6-8H,5,9H2,1-4H3,(H,18,19,21)
InChIKeyHPHQDUBFRSFCMC-UHFFFAOYSA-N
XLogP3.16
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 7186044) is ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCc2cc(C)ccc2C)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is HPHQDUBFRSFCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-5-22-16(20)14-12(4)18-17(21)19-15(14)23-9-13-8-10(2)6-7-11(13)3/h6-8H,5,9H2,1-4H3,(H,18,19,21).
What are the key properties of ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7186044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).