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

C22H32N6O2S2 — CID 3717021

IUPAC4-[6-methyl-2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidin-4-yl]morpholine
SMILESCc1cc(N2CCOCC2)nc(SCCCCSc2nc(C)cc(N3CCOCC3)n2)n1
InChIInChI=1S/C22H32N6O2S2/c1-17-15-19(27-5-9-29-10-6-27)25-21(23-17)31-13-3-4-14-32-22-24-18(2)16-20(26-22)28-7-11-30-12-8-28/h15-16H,3-14H2,1-2H3
InChIKeyUYACURIRYJVJDD-UHFFFAOYSA-N
MW476.67 g/mol
LogP3.22
Rot. Bonds9

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

4-[6-methyl-2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidin-4-yl]morpholine (PubChem CID 3717021) has the molecular formula C22H32N6O2S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 4-[6-methyl-2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-methyl-2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidin-4-yl]morpholine
PubChem CID3717021
Molecular FormulaC22H32N6O2S2
Molecular Weight476.67 g/mol
Exact Mass476.20
IUPAC Name4-[6-methyl-2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidin-4-yl]morpholine
SMILESCc1cc(N2CCOCC2)nc(SCCCCSc2nc(C)cc(N3CCOCC3)n2)n1
InChIInChI=1S/C22H32N6O2S2/c1-17-15-19(27-5-9-29-10-6-27)25-21(23-17)31-13-3-4-14-32-22-24-18(2)16-20(26-22)28-7-11-30-12-8-28/h15-16H,3-14H2,1-2H3
InChIKeyUYACURIRYJVJDD-UHFFFAOYSA-N
XLogP3.22
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 53.22
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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Related Compounds

4,4'-(6-Methylpyrimidine-2,4-diyl)dimorpholine
CID 239982
Methyl 2-{[4-methyl-6-(morpholin-4-YL)pyrimidin-2-YL]sulfanyl}acetate
CID 2147954
Morpholine, 4,4'-(1,3-propanediylbis(thio(6-methyl-2,4-pyrimidinediyl)))bis-
CID 3078958
Morpholine, 4-(6-methyl-2-((1-methylethyl)thio)-4-pyrimidinyl)-
CID 3074005
Morpholine, 4,4'-(1,4-butanediylbis(thio(6-methyl-2,4-pyrimidinediyl)))bis-
CID 3078955
Morpholine, 4,4'-(1,5-pentanediylbis(thio(6-methyl-2,4-pyrimidinediyl)))bis-
CID 3078956
Morpholine, 4,4'-(1,6-hexanediylbis(thio(6-methyl-2,4-pyrimidinediyl)))bis-
CID 3078957
4-[6-Methyl-2-(thiolan-1-ium-1-yl)pyrimidin-4-yl]morpholine
CID 3157868
(R)-4-(2-chloro-6-(methylthiomethyl)pyrimidin-4-yl)-3-methylmorpholine
CID 86660210
4-[6-Methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-yl]morpholine
CID 58641821
N,N-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 133408455
[4-(2-Chloro-6-methyl-pyrimidin-4-ylsulfanyl)-6-morpholin-4-yl-[1,3,5]triazin-2-yl]-dimethyl-amine
CID 3157004

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-methyl-2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidin-4-yl]morpholine (CID 3717021) is 4-[6-methyl-2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-methyl-2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-methyl-2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidin-4-yl]morpholine is Cc1cc(N2CCOCC2)nc(SCCCCSc2nc(C)cc(N3CCOCC3)n2)n1.
What is the InChIKey of 4-[6-methyl-2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidin-4-yl]morpholine?
The InChIKey is UYACURIRYJVJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S2/c1-17-15-19(27-5-9-29-10-6-27)25-21(23-17)31-13-3-4-14-32-22-24-18(2)16-20(26-22)28-7-11-30-12-8-28/h15-16H,3-14H2,1-2H3.
What are the key properties of 4-[6-methyl-2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidin-4-yl]morpholine?
4-[6-methyl-2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidin-4-yl]morpholine has a molecular weight of 476.67 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 3717021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).