2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide

C13H20ClN3OS — CID 114233997

IUPAC2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide
SMILESCc1c(Cl)nc(C(C)C)nc1SCC(=O)NC(C)C
InChIInChI=1S/C13H20ClN3OS/c1-7(2)12-16-11(14)9(5)13(17-12)19-6-10(18)15-8(3)4/h7-8H,6H2,1-5H3,(H,15,18)
InChIKeyHECCOWCZCRMJOD-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.18
Rot. Bonds5

About 2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide

2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide (PubChem CID 114233997) has the molecular formula C13H20ClN3OS and a molecular weight of 301.84 g/mol. Its IUPAC name is 2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide
PubChem CID114233997
Molecular FormulaC13H20ClN3OS
Molecular Weight301.84 g/mol
Exact Mass301.10
IUPAC Name2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide
SMILESCc1c(Cl)nc(C(C)C)nc1SCC(=O)NC(C)C
InChIInChI=1S/C13H20ClN3OS/c1-7(2)12-16-11(14)9(5)13(17-12)19-6-10(18)15-8(3)4/h7-8H,6H2,1-5H3,(H,15,18)
InChIKeyHECCOWCZCRMJOD-UHFFFAOYSA-N
XLogP3.18
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of 2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide (CID 114233997) is 2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide is Cc1c(Cl)nc(C(C)C)nc1SCC(=O)NC(C)C.
What is the InChIKey of 2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide?
The InChIKey is HECCOWCZCRMJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3OS/c1-7(2)12-16-11(14)9(5)13(17-12)19-6-10(18)15-8(3)4/h7-8H,6H2,1-5H3,(H,15,18).
What are the key properties of 2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide?
2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide has a molecular weight of 301.84 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 114233997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).