ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C16H23N3O4S — CID 7585627

IUPACethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)N2CCCCCC2)nc(=O)[nH]c1C
InChIInChI=1S/C16H23N3O4S/c1-3-23-15(21)13-11(2)17-16(22)18-14(13)24-10-12(20)19-8-6-4-5-7-9-19/h3-10H2,1-2H3,(H,17,18,22)
InChIKeyMSCLENDWVONDTM-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.75
Rot. Bonds5

About ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 7585627) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID7585627
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Nameethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)N2CCCCCC2)nc(=O)[nH]c1C
InChIInChI=1S/C16H23N3O4S/c1-3-23-15(21)13-11(2)17-16(22)18-14(13)24-10-12(20)19-8-6-4-5-7-9-19/h3-10H2,1-2H3,(H,17,18,22)
InChIKeyMSCLENDWVONDTM-UHFFFAOYSA-N
XLogP1.75
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 7585627) is ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCC(=O)N2CCCCCC2)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is MSCLENDWVONDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-3-23-15(21)13-11(2)17-16(22)18-14(13)24-10-12(20)19-8-6-4-5-7-9-19/h3-10H2,1-2H3,(H,17,18,22).
What are the key properties of ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7585627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).