4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide

C11H12ClN5OS2 — CID 13043365

IUPAC4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESCSc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C11H12ClN5OS2/c1-19-10-8-7(13-6-14-10)9(16-11(12)15-8)17-2-4-20(18)5-3-17/h6H,2-5H2,1H3
InChIKeyDUTVIWYMFXXNFS-UHFFFAOYSA-N
MW329.84 g/mol
LogP1.36
Rot. Bonds2

About 4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide

4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide (PubChem CID 13043365) has the molecular formula C11H12ClN5OS2 and a molecular weight of 329.84 g/mol. Its IUPAC name is 4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
PubChem CID13043365
Molecular FormulaC11H12ClN5OS2
Molecular Weight329.84 g/mol
Exact Mass329.02
IUPAC Name4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESCSc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C11H12ClN5OS2/c1-19-10-8-7(13-6-14-10)9(16-11(12)15-8)17-2-4-20(18)5-3-17/h6H,2-5H2,1H3
InChIKeyDUTVIWYMFXXNFS-UHFFFAOYSA-N
XLogP1.36
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.84
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide (CID 13043365) is 4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide is CSc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12.
What is the InChIKey of 4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The InChIKey is DUTVIWYMFXXNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5OS2/c1-19-10-8-7(13-6-14-10)9(16-11(12)15-8)17-2-4-20(18)5-3-17/h6H,2-5H2,1H3.
What are the key properties of 4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide has a molecular weight of 329.84 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 13043365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).