2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine

C12H13ClN4S2 — CID 80545968

IUPAC2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine
SMILESCSc1nc(Cl)cc(Sc2nc(C)c(C)c(C)n2)n1
InChIInChI=1S/C12H13ClN4S2/c1-6-7(2)14-12(15-8(6)3)19-10-5-9(13)16-11(17-10)18-4/h5H,1-4H3
InChIKeyQCQQVDSPCAZFJD-UHFFFAOYSA-N
MW312.85 g/mol
LogP3.72
Rot. Bonds3

About 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine

2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine (PubChem CID 80545968) has the molecular formula C12H13ClN4S2 and a molecular weight of 312.85 g/mol. Its IUPAC name is 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine.

Molecular Properties

Compound Name2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine
PubChem CID80545968
Molecular FormulaC12H13ClN4S2
Molecular Weight312.85 g/mol
Exact Mass312.03
IUPAC Name2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine
SMILESCSc1nc(Cl)cc(Sc2nc(C)c(C)c(C)n2)n1
InChIInChI=1S/C12H13ClN4S2/c1-6-7(2)14-12(15-8(6)3)19-10-5-9(13)16-11(17-10)18-4/h5H,1-4H3
InChIKeyQCQQVDSPCAZFJD-UHFFFAOYSA-N
XLogP3.72
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine?
The IUPAC name of 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine (CID 80545968) is 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine.
What is the SMILES notation for 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine?
The canonical SMILES for 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine is CSc1nc(Cl)cc(Sc2nc(C)c(C)c(C)n2)n1.
What is the InChIKey of 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine?
The InChIKey is QCQQVDSPCAZFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S2/c1-6-7(2)14-12(15-8(6)3)19-10-5-9(13)16-11(17-10)18-4/h5H,1-4H3.
What are the key properties of 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine?
2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine has a molecular weight of 312.85 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine is sourced from PubChem (CID 80545968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).