2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine

C20H30N4S2 — CID 13285545

IUPAC2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCCCCCCCSc2nc(C)cc(C)n2)n1
InChIInChI=1S/C20H30N4S2/c1-15-13-16(2)22-19(21-15)25-11-9-7-5-6-8-10-12-26-20-23-17(3)14-18(4)24-20/h13-14H,5-12H2,1-4H3
InChIKeySPYIXAAJAOLTGQ-UHFFFAOYSA-N
MW390.62 g/mol
LogP5.73
Rot. Bonds11

About 2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine

2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 13285545) has the molecular formula C20H30N4S2 and a molecular weight of 390.62 g/mol. Its IUPAC name is 2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID13285545
Molecular FormulaC20H30N4S2
Molecular Weight390.62 g/mol
Exact Mass390.19
IUPAC Name2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCCCCCCCSc2nc(C)cc(C)n2)n1
InChIInChI=1S/C20H30N4S2/c1-15-13-16(2)22-19(21-15)25-11-9-7-5-6-8-10-12-26-20-23-17(3)14-18(4)24-20/h13-14H,5-12H2,1-4H3
InChIKeySPYIXAAJAOLTGQ-UHFFFAOYSA-N
XLogP5.73
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,6-Dimethylpyrimidin-2-yl)disulfanyl]-4,6-dimethylpyrimidine
CID 736679
4,6-Dimethyl-2-(methylsulfanyl)pyrimidine
CID 12343174
2-({[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]methyl}sulfanyl)-4,6-dimethylpyrimidine
CID 802777
Pyrimidine, 2,2'-(1,4-butanediylbis(thio))bis(4,6-dimethyl-
CID 203670
Pyrimidine, 2,2'-(1,3-propanediylbis(thio))bis(4,6-dimethyl-
CID 203669
4,6-Dimethyl-2-[(2-piperidin-1-ylethyl)thio]pyrimidine
CID 779100
Ammonium, (5-((4,6-dimethyl-2-pyrimidinyl)thio)pentyl)triethyl-, bromide
CID 56037
Pyrimidine, 2,2'-(1,6-hexanediylbis(thio))bis(4,6-dimethyl-
CID 203671
Pyrimidine, 4,6-dimethyl-2-((6-piperidinohexyl)thio)-
CID 3021601
Pyrimidine, 2,2'-(1,10-decanediylbis(thio))bis(4,6-dimethyl-
CID 3078953
4-Pyrimidinamine, 2,2'-(1,4-butanediylbis(thio))bis(6-methyl-
CID 13285559
{2-[(4,6-Dimethyl-2-pyrimidinyl)thio]ethyl}dimethylamine succinate
CID 747180

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine (CID 13285545) is 2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(SCCCCCCCCSc2nc(C)cc(C)n2)n1.
What is the InChIKey of 2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is SPYIXAAJAOLTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4S2/c1-15-13-16(2)22-19(21-15)25-11-9-7-5-6-8-10-12-26-20-23-17(3)14-18(4)24-20/h13-14H,5-12H2,1-4H3.
What are the key properties of 2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine?
2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine has a molecular weight of 390.62 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4,6-dimethylpyrimidin-2-yl)sulfanyloctylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 13285545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).