ethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate

C16H20N4O3S — CID 45106193

IUPACethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2ccc3nc(SC)ncc3c2=O)CC1
InChIInChI=1S/C16H20N4O3S/c1-3-23-16(22)19-7-4-11(5-8-19)20-9-6-13-12(14(20)21)10-17-15(18-13)24-2/h6,9-11H,3-5,7-8H2,1-2H3
InChIKeyGHBORNSWPLKFGH-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.31
Rot. Bonds3

About ethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate

ethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate (PubChem CID 45106193) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is ethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate
PubChem CID45106193
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Nameethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2ccc3nc(SC)ncc3c2=O)CC1
InChIInChI=1S/C16H20N4O3S/c1-3-23-16(22)19-7-4-11(5-8-19)20-9-6-13-12(14(20)21)10-17-15(18-13)24-2/h6,9-11H,3-5,7-8H2,1-2H3
InChIKeyGHBORNSWPLKFGH-UHFFFAOYSA-N
XLogP2.31
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate (CID 45106193) is ethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(n2ccc3nc(SC)ncc3c2=O)CC1.
What is the InChIKey of ethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate?
The InChIKey is GHBORNSWPLKFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-3-23-16(22)19-7-4-11(5-8-19)20-9-6-13-12(14(20)21)10-17-15(18-13)24-2/h6,9-11H,3-5,7-8H2,1-2H3.
What are the key properties of ethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate?
ethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate has a molecular weight of 348.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate is sourced from PubChem (CID 45106193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).