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

C12H18ClN3OS — CID 114231789

IUPAC2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nc(C(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C12H18ClN3OS/c1-7-9(13)15-11(12(2,3)4)16-10(7)18-6-8(17)14-5/h6H2,1-5H3,(H,14,17)
InChIKeyIEUXCQAQBOMDPE-UHFFFAOYSA-N
MW287.82 g/mol
LogP2.57
Rot. Bonds3

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

2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N-methylacetamide (PubChem CID 114231789) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N-methylacetamide
PubChem CID114231789
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nc(C(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C12H18ClN3OS/c1-7-9(13)15-11(12(2,3)4)16-10(7)18-6-8(17)14-5/h6H2,1-5H3,(H,14,17)
InChIKeyIEUXCQAQBOMDPE-UHFFFAOYSA-N
XLogP2.57
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 52.57
H-Bond Donors ≤ 51
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-methylacetamide?
The IUPAC name of 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N-methylacetamide (CID 114231789) is 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N-methylacetamide is CNC(=O)CSc1nc(C(C)(C)C)nc(Cl)c1C.
What is the InChIKey of 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N-methylacetamide?
The InChIKey is IEUXCQAQBOMDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-7-9(13)15-11(12(2,3)4)16-10(7)18-6-8(17)14-5/h6H2,1-5H3,(H,14,17).
What are the key properties of 2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N-methylacetamide?
2-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-N-methylacetamide has a molecular weight of 287.82 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 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-methylacetamide is sourced from PubChem (CID 114231789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).