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

C20H25N7OS — CID 13043489

IUPAC2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESCN(Cc1ccccc1)c1ncnc2c(N3CCSCC3)nc(NCCO)nc12
InChIInChI=1S/C20H25N7OS/c1-26(13-15-5-3-2-4-6-15)18-17-16(22-14-23-18)19(27-8-11-29-12-9-27)25-20(24-17)21-7-10-28/h2-6,14,28H,7-13H2,1H3,(H,21,24,25)
InChIKeyKNSBPUDOBAMPAW-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.01
Rot. Bonds7

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

2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (PubChem CID 13043489) has the molecular formula C20H25N7OS and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
PubChem CID13043489
Molecular FormulaC20H25N7OS
Molecular Weight411.54 g/mol
Exact Mass411.18
IUPAC Name2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESCN(Cc1ccccc1)c1ncnc2c(N3CCSCC3)nc(NCCO)nc12
InChIInChI=1S/C20H25N7OS/c1-26(13-15-5-3-2-4-6-15)18-17-16(22-14-23-18)19(27-8-11-29-12-9-27)25-20(24-17)21-7-10-28/h2-6,14,28H,7-13H2,1H3,(H,21,24,25)
InChIKeyKNSBPUDOBAMPAW-UHFFFAOYSA-N
XLogP2.01
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (CID 13043489) is 2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is CN(Cc1ccccc1)c1ncnc2c(N3CCSCC3)nc(NCCO)nc12.
What is the InChIKey of 2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The InChIKey is KNSBPUDOBAMPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7OS/c1-26(13-15-5-3-2-4-6-15)18-17-16(22-14-23-18)19(27-8-11-29-12-9-27)25-20(24-17)21-7-10-28/h2-6,14,28H,7-13H2,1H3,(H,21,24,25).
What are the key properties of 2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol has a molecular weight of 411.54 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 13043489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).