4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one

C9H9Cl2N3OS — CID 170969904

IUPAC4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one
SMILESO=C1CSCCN1Cc1cnc(Cl)nc1Cl
InChIInChI=1S/C9H9Cl2N3OS/c10-8-6(3-12-9(11)13-8)4-14-1-2-16-5-7(14)15/h3H,1-2,4-5H2
InChIKeyHAGRUFRFCILMKX-UHFFFAOYSA-N
MW278.16 g/mol
LogP1.86
Rot. Bonds2

About 4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one

4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one (PubChem CID 170969904) has the molecular formula C9H9Cl2N3OS and a molecular weight of 278.16 g/mol. Its IUPAC name is 4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one.

Molecular Properties

Compound Name4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one
PubChem CID170969904
Molecular FormulaC9H9Cl2N3OS
Molecular Weight278.16 g/mol
Exact Mass276.98
IUPAC Name4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one
SMILESO=C1CSCCN1Cc1cnc(Cl)nc1Cl
InChIInChI=1S/C9H9Cl2N3OS/c10-8-6(3-12-9(11)13-8)4-14-1-2-16-5-7(14)15/h3H,1-2,4-5H2
InChIKeyHAGRUFRFCILMKX-UHFFFAOYSA-N
XLogP1.86
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one?
The IUPAC name of 4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one (CID 170969904) is 4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one.
What is the SMILES notation for 4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one?
The canonical SMILES for 4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one is O=C1CSCCN1Cc1cnc(Cl)nc1Cl.
What is the InChIKey of 4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one?
The InChIKey is HAGRUFRFCILMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3OS/c10-8-6(3-12-9(11)13-8)4-14-1-2-16-5-7(14)15/h3H,1-2,4-5H2.
What are the key properties of 4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one?
4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one has a molecular weight of 278.16 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichloropyrimidin-5-yl)methyl]thiomorpholin-3-one is sourced from PubChem (CID 170969904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).