methyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate

C14H13ClN2O3S — CID 135780481

IUPACmethyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2Cl)n1
InChIInChI=1S/C14H13ClN2O3S/c1-20-13(19)7-10-6-12(18)17-14(16-10)21-8-9-4-2-3-5-11(9)15/h2-6H,7-8H2,1H3,(H,16,17,18)
InChIKeyAHZQVEXZDQHRHN-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.43
Rot. Bonds5

About methyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135780481) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is methyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135780481
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Namemethyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2Cl)n1
InChIInChI=1S/C14H13ClN2O3S/c1-20-13(19)7-10-6-12(18)17-14(16-10)21-8-9-4-2-3-5-11(9)15/h2-6H,7-8H2,1H3,(H,16,17,18)
InChIKeyAHZQVEXZDQHRHN-UHFFFAOYSA-N
XLogP2.43
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
4-[(2,6-dichlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402775
2-[(2,4-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
2-[(2-Chlorobenzyl)thio]pyrimidin-4-ol
CID 241166
2-[(2-Chlorobenzyl)thio]-6-propylpyrimidin-4-ol
CID 135412241
6-Amino-2-[(2-chlorobenzyl)sulfanyl]pyrimidin-4-ol
CID 135440578
2-[(2-Chlorobenzyl)sulfanyl]pyrimidine-4,6-diol
CID 816232
4-[(2-chlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402754
4-[(2-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402763
2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402773
2-[(4-chlorobenzyl)thio]-6-propyl-4(3H)-pyrimidinone
CID 135431851
4-[(2-chloro-6-fluoro-phenyl)methyl]-2-isopropylsulfanyl-1H-pyrimidin-6-one
CID 136504289

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135780481) is methyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2Cl)n1.
What is the InChIKey of methyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is AHZQVEXZDQHRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-20-13(19)7-10-6-12(18)17-14(16-10)21-8-9-4-2-3-5-11(9)15/h2-6H,7-8H2,1H3,(H,16,17,18).
What are the key properties of methyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 324.79 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).