4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine

C22H32N8S4 — CID 15629178

IUPAC4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine
SMILESC1CN(c2nc(N3CCSCC3)c3nc(N4CCSCC4)nc(N4CCSCC4)c3n2)CCS1
InChIInChI=1S/C22H32N8S4/c1-9-31-10-2-27(1)19-17-18(24-21(25-19)29-5-13-33-14-6-29)20(28-3-11-32-12-4-28)26-22(23-17)30-7-15-34-16-8-30/h1-16H2
InChIKeyMCZIMCRPUHYMHC-UHFFFAOYSA-N
MW536.82 g/mol
LogP2.63
Rot. Bonds4

About 4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine

4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine (PubChem CID 15629178) has the molecular formula C22H32N8S4 and a molecular weight of 536.82 g/mol. Its IUPAC name is 4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine.

Molecular Properties

Compound Name4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine
PubChem CID15629178
Molecular FormulaC22H32N8S4
Molecular Weight536.82 g/mol
Exact Mass536.16
IUPAC Name4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine
SMILESC1CN(c2nc(N3CCSCC3)c3nc(N4CCSCC4)nc(N4CCSCC4)c3n2)CCS1
InChIInChI=1S/C22H32N8S4/c1-9-31-10-2-27(1)19-17-18(24-21(25-19)29-5-13-33-14-6-29)20(28-3-11-32-12-4-28)26-22(23-17)30-7-15-34-16-8-30/h1-16H2
InChIKeyMCZIMCRPUHYMHC-UHFFFAOYSA-N
XLogP2.63
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.82
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine?
The IUPAC name of 4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine (CID 15629178) is 4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine.
What is the SMILES notation for 4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine?
The canonical SMILES for 4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine is C1CN(c2nc(N3CCSCC3)c3nc(N4CCSCC4)nc(N4CCSCC4)c3n2)CCS1.
What is the InChIKey of 4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine?
The InChIKey is MCZIMCRPUHYMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8S4/c1-9-31-10-2-27(1)19-17-18(24-21(25-19)29-5-13-33-14-6-29)20(28-3-11-32-12-4-28)26-22(23-17)30-7-15-34-16-8-30/h1-16H2.
What are the key properties of 4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine?
4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine has a molecular weight of 536.82 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trithiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)thiomorpholine is sourced from PubChem (CID 15629178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).