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

C16H23N3O4S — CID 7585626

IUPACethyl 6-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)N2CCC(C)CC2)nc(=O)[nH]c1C
InChIInChI=1S/C16H23N3O4S/c1-4-23-15(21)13-11(3)17-16(22)18-14(13)24-9-12(20)19-7-5-10(2)6-8-19/h10H,4-9H2,1-3H3,(H,17,18,22)
InChIKeyYINNTSRBDNLEAH-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.61
Rot. Bonds5

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

ethyl 6-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 7585626) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 6-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID7585626
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Nameethyl 6-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)N2CCC(C)CC2)nc(=O)[nH]c1C
InChIInChI=1S/C16H23N3O4S/c1-4-23-15(21)13-11(3)17-16(22)18-14(13)24-9-12(20)19-7-5-10(2)6-8-19/h10H,4-9H2,1-3H3,(H,17,18,22)
InChIKeyYINNTSRBDNLEAH-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 7585626) is ethyl 6-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCC(=O)N2CCC(C)CC2)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 6-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is YINNTSRBDNLEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-4-23-15(21)13-11(3)17-16(22)18-14(13)24-9-12(20)19-7-5-10(2)6-8-19/h10H,4-9H2,1-3H3,(H,17,18,22).
What are the key properties of ethyl 6-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7585626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).