ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate

C15H23N3O3S — CID 7585642

IUPACethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCCN2CCCCC2)nc(=O)[nH]c1C
InChIInChI=1S/C15H23N3O3S/c1-3-21-14(19)12-11(2)16-15(20)17-13(12)22-10-9-18-7-5-4-6-8-18/h3-10H2,1-2H3,(H,16,17,20)
InChIKeyIRHIBEJZQWOQLT-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.83
Rot. Bonds6

About ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate (PubChem CID 7585642) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate
PubChem CID7585642
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Nameethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCCN2CCCCC2)nc(=O)[nH]c1C
InChIInChI=1S/C15H23N3O3S/c1-3-21-14(19)12-11(2)16-15(20)17-13(12)22-10-9-18-7-5-4-6-8-18/h3-10H2,1-2H3,(H,16,17,20)
InChIKeyIRHIBEJZQWOQLT-UHFFFAOYSA-N
XLogP1.83
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate (CID 7585642) is ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCCN2CCCCC2)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate?
The InChIKey is IRHIBEJZQWOQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-3-21-14(19)12-11(2)16-15(20)17-13(12)22-10-9-18-7-5-4-6-8-18/h3-10H2,1-2H3,(H,16,17,20).
What are the key properties of ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7585642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).