4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine

C24H36N6O2S2 — CID 3078957

IUPAC4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine
SMILESCc1cc(SCCCCCCSc2cc(C)nc(N3CCOCC3)n2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H36N6O2S2/c1-19-17-21(27-23(25-19)29-7-11-31-12-8-29)33-15-5-3-4-6-16-34-22-18-20(2)26-24(28-22)30-9-13-32-14-10-30/h17-18H,3-16H2,1-2H3
InChIKeyLHWFLFJNYORNCF-UHFFFAOYSA-N
MW504.73 g/mol
LogP4.00
Rot. Bonds11

About 4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine

4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine (PubChem CID 3078957) has the molecular formula C24H36N6O2S2 and a molecular weight of 504.73 g/mol. Its IUPAC name is 4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine
PubChem CID3078957
Molecular FormulaC24H36N6O2S2
Molecular Weight504.73 g/mol
Exact Mass504.23
IUPAC Name4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine
SMILESCc1cc(SCCCCCCSc2cc(C)nc(N3CCOCC3)n2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H36N6O2S2/c1-19-17-21(27-23(25-19)29-7-11-31-12-8-29)33-15-5-3-4-6-16-34-22-18-20(2)26-24(28-22)30-9-13-32-14-10-30/h17-18H,3-16H2,1-2H3
InChIKeyLHWFLFJNYORNCF-UHFFFAOYSA-N
XLogP4.00
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.73
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine (CID 3078957) is 4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine is Cc1cc(SCCCCCCSc2cc(C)nc(N3CCOCC3)n2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine?
The InChIKey is LHWFLFJNYORNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2S2/c1-19-17-21(27-23(25-19)29-7-11-31-12-8-29)33-15-5-3-4-6-16-34-22-18-20(2)26-24(28-22)30-9-13-32-14-10-30/h17-18H,3-16H2,1-2H3.
What are the key properties of 4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine?
4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine has a molecular weight of 504.73 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-6-[6-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylhexylsulfanyl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 3078957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).