7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C17H23N5O3S — CID 7110281

IUPAC7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCc1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C17H23N5O3S/c1-4-11-18-14-13(16(24)21(3)17(25)20(14)2)15(19-11)26-10-12(23)22-8-6-5-7-9-22/h4-10H2,1-3H3
InChIKeyCCTQLXOXXUOPAF-UHFFFAOYSA-N
MW377.47 g/mol
LogP0.69
Rot. Bonds4

About 7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7110281) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7110281
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCc1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C17H23N5O3S/c1-4-11-18-14-13(16(24)21(3)17(25)20(14)2)15(19-11)26-10-12(23)22-8-6-5-7-9-22/h4-10H2,1-3H3
InChIKeyCCTQLXOXXUOPAF-UHFFFAOYSA-N
XLogP0.69
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7110281) is 7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is CCc1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is CCTQLXOXXUOPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-4-11-18-14-13(16(24)21(3)17(25)20(14)2)15(19-11)26-10-12(23)22-8-6-5-7-9-22/h4-10H2,1-3H3.
What are the key properties of 7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 377.47 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7110281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).