2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol

C16H24N8O2S — CID 12817082

IUPAC2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3c(NCCO)ncnc23)CC1
InChIInChI=1S/C16H24N8O2S/c25-8-3-18-14-12-13(19-11-20-14)15(23-6-9-27(26)10-7-23)22-16(21-12)24-4-1-17-2-5-24/h11,17,25H,1-10H2,(H,18,19,20)
InChIKeyRZUAZUJJINOHHR-UHFFFAOYSA-N
MW392.49 g/mol
LogP-1.20
Rot. Bonds5

About 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol

2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol (PubChem CID 12817082) has the molecular formula C16H24N8O2S and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol
PubChem CID12817082
Molecular FormulaC16H24N8O2S
Molecular Weight392.49 g/mol
Exact Mass392.17
IUPAC Name2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3c(NCCO)ncnc23)CC1
InChIInChI=1S/C16H24N8O2S/c25-8-3-18-14-12-13(19-11-20-14)15(23-6-9-27(26)10-7-23)22-16(21-12)24-4-1-17-2-5-24/h11,17,25H,1-10H2,(H,18,19,20)
InChIKeyRZUAZUJJINOHHR-UHFFFAOYSA-N
XLogP-1.20
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol?
The IUPAC name of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol (CID 12817082) is 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol is O=S1CCN(c2nc(N3CCNCC3)nc3c(NCCO)ncnc23)CC1.
What is the InChIKey of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol?
The InChIKey is RZUAZUJJINOHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N8O2S/c25-8-3-18-14-12-13(19-11-20-14)15(23-6-9-27(26)10-7-23)22-16(21-12)24-4-1-17-2-5-24/h11,17,25H,1-10H2,(H,18,19,20).
What are the key properties of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol?
2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol has a molecular weight of 392.49 g/mol, XLogP of -1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol is sourced from PubChem (CID 12817082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).