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

C15H19ClN6OS — CID 12817007

IUPAC4-(2-chloro-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3c(N4CCCCC4)ncnc23)CC1
InChIInChI=1S/C15H19ClN6OS/c16-15-19-12-11(14(20-15)22-6-8-24(23)9-7-22)17-10-18-13(12)21-4-2-1-3-5-21/h10H,1-9H2
InChIKeyMNLAOSSRFDOTLP-UHFFFAOYSA-N
MW366.88 g/mol
LogP1.63
Rot. Bonds2

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

4-(2-chloro-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide (PubChem CID 12817007) has the molecular formula C15H19ClN6OS and a molecular weight of 366.88 g/mol. Its IUPAC name is 4-(2-chloro-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(2-chloro-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
PubChem CID12817007
Molecular FormulaC15H19ClN6OS
Molecular Weight366.88 g/mol
Exact Mass366.10
IUPAC Name4-(2-chloro-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3c(N4CCCCC4)ncnc23)CC1
InChIInChI=1S/C15H19ClN6OS/c16-15-19-12-11(14(20-15)22-6-8-24(23)9-7-22)17-10-18-13(12)21-4-2-1-3-5-21/h10H,1-9H2
InChIKeyMNLAOSSRFDOTLP-UHFFFAOYSA-N
XLogP1.63
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.88
LogP ≤ 51.63
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-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(2-chloro-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide (CID 12817007) is 4-(2-chloro-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(2-chloro-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(2-chloro-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide is O=S1CCN(c2nc(Cl)nc3c(N4CCCCC4)ncnc23)CC1.
What is the InChIKey of 4-(2-chloro-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The InChIKey is MNLAOSSRFDOTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN6OS/c16-15-19-12-11(14(20-15)22-6-8-24(23)9-7-22)17-10-18-13(12)21-4-2-1-3-5-21/h10H,1-9H2.
What are the key properties of 4-(2-chloro-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
4-(2-chloro-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide has a molecular weight of 366.88 g/mol, XLogP of 1.63, 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-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 12817007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).