2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol

C20H21F3N6O2S2 — CID 13043571

IUPAC2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESO=S1CCN(c2nc(NCCO)nc3c(SCc4cccc(C(F)(F)F)c4)ncnc23)CC1
InChIInChI=1S/C20H21F3N6O2S2/c21-20(22,23)14-3-1-2-13(10-14)11-32-18-16-15(25-12-26-18)17(28-19(27-16)24-4-7-30)29-5-8-33(31)9-6-29/h1-3,10,12,30H,4-9,11H2,(H,24,27,28)
InChIKeySXXYXGMWRWKNNE-UHFFFAOYSA-N
MW498.56 g/mol
LogP2.70
Rot. Bonds7

About 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol

2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (PubChem CID 13043571) has the molecular formula C20H21F3N6O2S2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
PubChem CID13043571
Molecular FormulaC20H21F3N6O2S2
Molecular Weight498.56 g/mol
Exact Mass498.11
IUPAC Name2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESO=S1CCN(c2nc(NCCO)nc3c(SCc4cccc(C(F)(F)F)c4)ncnc23)CC1
InChIInChI=1S/C20H21F3N6O2S2/c21-20(22,23)14-3-1-2-13(10-14)11-32-18-16-15(25-12-26-18)17(28-19(27-16)24-4-7-30)29-5-8-33(31)9-6-29/h1-3,10,12,30H,4-9,11H2,(H,24,27,28)
InChIKeySXXYXGMWRWKNNE-UHFFFAOYSA-N
XLogP2.70
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (CID 13043571) is 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is O=S1CCN(c2nc(NCCO)nc3c(SCc4cccc(C(F)(F)F)c4)ncnc23)CC1.
What is the InChIKey of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The InChIKey is SXXYXGMWRWKNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2S2/c21-20(22,23)14-3-1-2-13(10-14)11-32-18-16-15(25-12-26-18)17(28-19(27-16)24-4-7-30)29-5-8-33(31)9-6-29/h1-3,10,12,30H,4-9,11H2,(H,24,27,28).
What are the key properties of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol has a molecular weight of 498.56 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 13043571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).