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

C16H23N7O2S2 — CID 3060126

IUPAC2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanol
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3c(SCCO)ncnc23)CC1
InChIInChI=1S/C16H23N7O2S2/c24-7-8-26-15-13-12(18-11-19-15)14(22-5-9-27(25)10-6-22)21-16(20-13)23-3-1-17-2-4-23/h11,17,24H,1-10H2
InChIKeyYAGGFWHXCXXHJJ-UHFFFAOYSA-N
MW409.54 g/mol
LogP-0.52
Rot. Bonds5

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

2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanol (PubChem CID 3060126) has the molecular formula C16H23N7O2S2 and a molecular weight of 409.54 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]sulfanylethanol.

Molecular Properties

Compound Name2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanol
PubChem CID3060126
Molecular FormulaC16H23N7O2S2
Molecular Weight409.54 g/mol
Exact Mass409.14
IUPAC Name2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanol
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3c(SCCO)ncnc23)CC1
InChIInChI=1S/C16H23N7O2S2/c24-7-8-26-15-13-12(18-11-19-15)14(22-5-9-27(25)10-6-22)21-16(20-13)23-3-1-17-2-4-23/h11,17,24H,1-10H2
InChIKeyYAGGFWHXCXXHJJ-UHFFFAOYSA-N
XLogP-0.52
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
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]sulfanylethanol?
The IUPAC name of 2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanol (CID 3060126) is 2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanol.
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]sulfanylethanol?
The canonical SMILES for 2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanol is O=S1CCN(c2nc(N3CCNCC3)nc3c(SCCO)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]sulfanylethanol?
The InChIKey is YAGGFWHXCXXHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2S2/c24-7-8-26-15-13-12(18-11-19-15)14(22-5-9-27(25)10-6-22)21-16(20-13)23-3-1-17-2-4-23/h11,17,24H,1-10H2.
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]sulfanylethanol?
2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanol has a molecular weight of 409.54 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 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]sulfanylethanol is sourced from PubChem (CID 3060126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).