2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one

C15H19N5O2S — CID 50765406

IUPAC2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one
SMILESCCSc1ncc2c(=O)n(CC(=O)N3CCCCC3)cnc2n1
InChIInChI=1S/C15H19N5O2S/c1-2-23-15-16-8-11-13(18-15)17-10-20(14(11)22)9-12(21)19-6-4-3-5-7-19/h8,10H,2-7,9H2,1H3
InChIKeyDIOWPCVHLDXUKE-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.31
Rot. Bonds4

About 2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one

2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 50765406) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one
PubChem CID50765406
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one
SMILESCCSc1ncc2c(=O)n(CC(=O)N3CCCCC3)cnc2n1
InChIInChI=1S/C15H19N5O2S/c1-2-23-15-16-8-11-13(18-15)17-10-20(14(11)22)9-12(21)19-6-4-3-5-7-19/h8,10H,2-7,9H2,1H3
InChIKeyDIOWPCVHLDXUKE-UHFFFAOYSA-N
XLogP1.31
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one (CID 50765406) is 2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one is CCSc1ncc2c(=O)n(CC(=O)N3CCCCC3)cnc2n1.
What is the InChIKey of 2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is DIOWPCVHLDXUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-2-23-15-16-8-11-13(18-15)17-10-20(14(11)22)9-12(21)19-6-4-3-5-7-19/h8,10H,2-7,9H2,1H3.
What are the key properties of 2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one?
2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 333.42 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(2-oxo-2-piperidin-1-ylethyl)pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 50765406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).