6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one

C13H13ClN2OS — CID 114581831

IUPAC6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCSc1ccccc1
InChIInChI=1S/C13H13ClN2OS/c1-10-15-12(14)9-13(17)16(10)7-8-18-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyJPGWXXYXSFVJED-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.00
Rot. Bonds4

About 6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one

6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one (PubChem CID 114581831) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one
PubChem CID114581831
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCSc1ccccc1
InChIInChI=1S/C13H13ClN2OS/c1-10-15-12(14)9-13(17)16(10)7-8-18-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyJPGWXXYXSFVJED-UHFFFAOYSA-N
XLogP3.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-butyl-6-chloro-2-methylpyrimidin-4-one
CID 114581815
6-chloro-3-[3-(dimethylamino)propyl]-2-methylpyrimidin-4-one
CID 114581993
6-chloro-3-(5-hydroxypentyl)-2-methylpyrimidin-4-one
CID 114581824
6-chloro-3-(3-hydroxy-3-methylbutyl)-2-methylpyrimidin-4-one
CID 114581801
6-chloro-2-methyl-3-pent-4-enylpyrimidin-4-one
CID 114581760
6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
CID 114581731
6-chloro-2-methyl-3-(2-thiophen-3-ylethyl)pyrimidin-4-one
CID 114581948
6-chloro-3-(ethoxymethyl)-2-methylpyrimidin-4-one
CID 114581850
6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one
CID 114581841
6-chloro-3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylpyrimidin-4-one
CID 114581635
6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one
CID 114581998
6-chloro-3-(2-hydroxypropyl)-2-methylpyrimidin-4-one
CID 114581683

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one (CID 114581831) is 6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CCSc1ccccc1.
What is the InChIKey of 6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one?
The InChIKey is JPGWXXYXSFVJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-10-15-12(14)9-13(17)16(10)7-8-18-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3.
What are the key properties of 6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one?
6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one has a molecular weight of 280.78 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one is sourced from PubChem (CID 114581831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).