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

C23H29N7O2S2 — CID 3060128

IUPAC2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol
SMILESO=S1CCN(c2nc(N3CCN(CCO)CC3)nc3c(SCc4ccccc4)ncnc23)CC1
InChIInChI=1S/C23H29N7O2S2/c31-13-10-28-6-8-30(9-7-28)23-26-20-19(21(27-23)29-11-14-34(32)15-12-29)24-17-25-22(20)33-16-18-4-2-1-3-5-18/h1-5,17,31H,6-16H2
InChIKeyLQADAAUBVDTOCK-UHFFFAOYSA-N
MW499.67 g/mol
LogP1.40
Rot. Bonds7

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

2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol (PubChem CID 3060128) has the molecular formula C23H29N7O2S2 and a molecular weight of 499.67 g/mol. Its IUPAC name is 2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol
PubChem CID3060128
Molecular FormulaC23H29N7O2S2
Molecular Weight499.67 g/mol
Exact Mass499.18
IUPAC Name2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol
SMILESO=S1CCN(c2nc(N3CCN(CCO)CC3)nc3c(SCc4ccccc4)ncnc23)CC1
InChIInChI=1S/C23H29N7O2S2/c31-13-10-28-6-8-30(9-7-28)23-26-20-19(21(27-23)29-11-14-34(32)15-12-29)24-17-25-22(20)33-16-18-4-2-1-3-5-18/h1-5,17,31H,6-16H2
InChIKeyLQADAAUBVDTOCK-UHFFFAOYSA-N
XLogP1.40
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.67
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol (CID 3060128) is 2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol is O=S1CCN(c2nc(N3CCN(CCO)CC3)nc3c(SCc4ccccc4)ncnc23)CC1.
What is the InChIKey of 2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is LQADAAUBVDTOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2S2/c31-13-10-28-6-8-30(9-7-28)23-26-20-19(21(27-23)29-11-14-34(32)15-12-29)24-17-25-22(20)33-16-18-4-2-1-3-5-18/h1-5,17,31H,6-16H2.
What are the key properties of 2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol?
2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 499.67 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 3060128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).