2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol

C19H22N6OS2 — CID 13043438

IUPAC2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol
SMILESOCCNc1nc(N2CCSCC2)c2ncnc(SCc3ccccc3)c2n1
InChIInChI=1S/C19H22N6OS2/c26-9-6-20-19-23-16-15(17(24-19)25-7-10-27-11-8-25)21-13-22-18(16)28-12-14-4-2-1-3-5-14/h1-5,13,26H,6-12H2,(H,20,23,24)
InChIKeyUNHJBCCKHKDXOC-UHFFFAOYSA-N
MW414.56 g/mol
LogP2.67
Rot. Bonds7

About 2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol

2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol (PubChem CID 13043438) has the molecular formula C19H22N6OS2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol
PubChem CID13043438
Molecular FormulaC19H22N6OS2
Molecular Weight414.56 g/mol
Exact Mass414.13
IUPAC Name2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol
SMILESOCCNc1nc(N2CCSCC2)c2ncnc(SCc3ccccc3)c2n1
InChIInChI=1S/C19H22N6OS2/c26-9-6-20-19-23-16-15(17(24-19)25-7-10-27-11-8-25)21-13-22-18(16)28-12-14-4-2-1-3-5-14/h1-5,13,26H,6-12H2,(H,20,23,24)
InChIKeyUNHJBCCKHKDXOC-UHFFFAOYSA-N
XLogP2.67
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol?
The IUPAC name of 2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol (CID 13043438) is 2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol.
What is the SMILES notation for 2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol?
The canonical SMILES for 2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol is OCCNc1nc(N2CCSCC2)c2ncnc(SCc3ccccc3)c2n1.
What is the InChIKey of 2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol?
The InChIKey is UNHJBCCKHKDXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS2/c26-9-6-20-19-23-16-15(17(24-19)25-7-10-27-11-8-25)21-13-22-18(16)28-12-14-4-2-1-3-5-14/h1-5,13,26H,6-12H2,(H,20,23,24).
What are the key properties of 2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol?
2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol has a molecular weight of 414.56 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol is sourced from PubChem (CID 13043438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).