4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine

C21H30N6O2S2 — CID 3078958

IUPAC4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine
SMILESCc1cc(SCCCSc2cc(C)nc(N3CCOCC3)n2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H30N6O2S2/c1-16-14-18(24-20(22-16)26-4-8-28-9-5-26)30-12-3-13-31-19-15-17(2)23-21(25-19)27-6-10-29-11-7-27/h14-15H,3-13H2,1-2H3
InChIKeyHCTCXYWKTJTQHF-UHFFFAOYSA-N
MW462.65 g/mol
LogP2.83
Rot. Bonds8

About 4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine

4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine (PubChem CID 3078958) has the molecular formula C21H30N6O2S2 and a molecular weight of 462.65 g/mol. Its IUPAC name is 4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine
PubChem CID3078958
Molecular FormulaC21H30N6O2S2
Molecular Weight462.65 g/mol
Exact Mass462.19
IUPAC Name4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine
SMILESCc1cc(SCCCSc2cc(C)nc(N3CCOCC3)n2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H30N6O2S2/c1-16-14-18(24-20(22-16)26-4-8-28-9-5-26)30-12-3-13-31-19-15-17(2)23-21(25-19)27-6-10-29-11-7-27/h14-15H,3-13H2,1-2H3
InChIKeyHCTCXYWKTJTQHF-UHFFFAOYSA-N
XLogP2.83
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.65
LogP ≤ 52.83
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-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine (CID 3078958) is 4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine is Cc1cc(SCCCSc2cc(C)nc(N3CCOCC3)n2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine?
The InChIKey is HCTCXYWKTJTQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S2/c1-16-14-18(24-20(22-16)26-4-8-28-9-5-26)30-12-3-13-31-19-15-17(2)23-21(25-19)27-6-10-29-11-7-27/h14-15H,3-13H2,1-2H3.
What are the key properties of 4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine?
4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine has a molecular weight of 462.65 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-6-[3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylpropylsulfanyl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 3078958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).