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

C13H16ClN5OS2 — CID 13043366

IUPAC4-(2-chloro-8-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESCCCSc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C13H16ClN5OS2/c1-2-5-21-12-10-9(15-8-16-12)11(18-13(14)17-10)19-3-6-22(20)7-4-19/h8H,2-7H2,1H3
InChIKeyQLYYHWKZEYAJOY-UHFFFAOYSA-N
MW357.89 g/mol
LogP2.14
Rot. Bonds4

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

4-(2-chloro-8-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide (PubChem CID 13043366) has the molecular formula C13H16ClN5OS2 and a molecular weight of 357.89 g/mol. Its IUPAC name is 4-(2-chloro-8-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(2-chloro-8-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
PubChem CID13043366
Molecular FormulaC13H16ClN5OS2
Molecular Weight357.89 g/mol
Exact Mass357.05
IUPAC Name4-(2-chloro-8-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESCCCSc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C13H16ClN5OS2/c1-2-5-21-12-10-9(15-8-16-12)11(18-13(14)17-10)19-3-6-22(20)7-4-19/h8H,2-7H2,1H3
InChIKeyQLYYHWKZEYAJOY-UHFFFAOYSA-N
XLogP2.14
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 52.14
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-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(2-chloro-8-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide (CID 13043366) is 4-(2-chloro-8-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(2-chloro-8-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(2-chloro-8-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide is CCCSc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12.
What is the InChIKey of 4-(2-chloro-8-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The InChIKey is QLYYHWKZEYAJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5OS2/c1-2-5-21-12-10-9(15-8-16-12)11(18-13(14)17-10)19-3-6-22(20)7-4-19/h8H,2-7H2,1H3.
What are the key properties of 4-(2-chloro-8-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
4-(2-chloro-8-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide has a molecular weight of 357.89 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-8-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 13043366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).