2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine

C13H22ClN3S — CID 80978038

IUPAC2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine
SMILESCCc1nc(Cl)c(C)c(SCCN(CC)CC)n1
InChIInChI=1S/C13H22ClN3S/c1-5-11-15-12(14)10(4)13(16-11)18-9-8-17(6-2)7-3/h5-9H2,1-4H3
InChIKeyDMJVZPVUUFPYNI-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.43
Rot. Bonds7

About 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine

2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine (PubChem CID 80978038) has the molecular formula C13H22ClN3S and a molecular weight of 287.86 g/mol. Its IUPAC name is 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine
PubChem CID80978038
Molecular FormulaC13H22ClN3S
Molecular Weight287.86 g/mol
Exact Mass287.12
IUPAC Name2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine
SMILESCCc1nc(Cl)c(C)c(SCCN(CC)CC)n1
InChIInChI=1S/C13H22ClN3S/c1-5-11-15-12(14)10(4)13(16-11)18-9-8-17(6-2)7-3/h5-9H2,1-4H3
InChIKeyDMJVZPVUUFPYNI-UHFFFAOYSA-N
XLogP3.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine?
The IUPAC name of 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine (CID 80978038) is 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine.
What is the SMILES notation for 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine?
The canonical SMILES for 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine is CCc1nc(Cl)c(C)c(SCCN(CC)CC)n1.
What is the InChIKey of 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine?
The InChIKey is DMJVZPVUUFPYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S/c1-5-11-15-12(14)10(4)13(16-11)18-9-8-17(6-2)7-3/h5-9H2,1-4H3.
What are the key properties of 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine?
2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine has a molecular weight of 287.86 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-N,N-diethylethanamine is sourced from PubChem (CID 80978038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).