2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine

C13H22ClN3S — CID 80975369

IUPAC2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1SCCN(C)C
InChIInChI=1S/C13H22ClN3S/c1-9-10(14)15-12(13(2,3)4)16-11(9)18-8-7-17(5)6/h7-8H2,1-6H3
InChIKeyJLTNAXALVVUONM-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.39
Rot. Bonds4

About 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine

2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine (PubChem CID 80975369) has the molecular formula C13H22ClN3S and a molecular weight of 287.86 g/mol. Its IUPAC name is 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine
PubChem CID80975369
Molecular FormulaC13H22ClN3S
Molecular Weight287.86 g/mol
Exact Mass287.12
IUPAC Name2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1SCCN(C)C
InChIInChI=1S/C13H22ClN3S/c1-9-10(14)15-12(13(2,3)4)16-11(9)18-8-7-17(5)6/h7-8H2,1-6H3
InChIKeyJLTNAXALVVUONM-UHFFFAOYSA-N
XLogP3.39
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine (CID 80975369) is 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine is Cc1c(Cl)nc(C(C)(C)C)nc1SCCN(C)C.
What is the InChIKey of 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine?
The InChIKey is JLTNAXALVVUONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S/c1-9-10(14)15-12(13(2,3)4)16-11(9)18-8-7-17(5)6/h7-8H2,1-6H3.
What are the key properties of 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine?
2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine has a molecular weight of 287.86 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 80975369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).