4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one

C9H12ClN3OS — CID 121448452

IUPAC4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one
SMILESCn1c(N2CCSCC2)cc(Cl)nc1=O
InChIInChI=1S/C9H12ClN3OS/c1-12-8(6-7(10)11-9(12)14)13-2-4-15-5-3-13/h6H,2-5H2,1H3
InChIKeyAYVBENCVUMSDFP-UHFFFAOYSA-N
MW245.73 g/mol
LogP0.99
Rot. Bonds1

About 4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one

4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one (PubChem CID 121448452) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one.

Molecular Properties

Compound Name4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one
PubChem CID121448452
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one
SMILESCn1c(N2CCSCC2)cc(Cl)nc1=O
InChIInChI=1S/C9H12ClN3OS/c1-12-8(6-7(10)11-9(12)14)13-2-4-15-5-3-13/h6H,2-5H2,1H3
InChIKeyAYVBENCVUMSDFP-UHFFFAOYSA-N
XLogP0.99
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-Dimethyl-6-thiomorpholin-4-ylpyrimidin-2-one
CID 145108454
1-Methyl-6-thiomorpholin-4-ylpyrimidin-2-one
CID 175737668

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one?
The IUPAC name of 4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one (CID 121448452) is 4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one.
What is the SMILES notation for 4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one?
The canonical SMILES for 4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one is Cn1c(N2CCSCC2)cc(Cl)nc1=O.
What is the InChIKey of 4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one?
The InChIKey is AYVBENCVUMSDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c1-12-8(6-7(10)11-9(12)14)13-2-4-15-5-3-13/h6H,2-5H2,1H3.
What are the key properties of 4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one?
4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one has a molecular weight of 245.73 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-6-thiomorpholin-4-ylpyrimidin-2-one is sourced from PubChem (CID 121448452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).