methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate

C15H16N2O3S — CID 137001452

IUPACmethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C15H16N2O3S/c1-10-7-13(18)17-15(16-10)21-9-12-6-4-3-5-11(12)8-14(19)20-2/h3-7H,8-9H2,1-2H3,(H,16,17,18)
InChIKeyDRQIIJYXPFFPIT-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.09
Rot. Bonds5

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

methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate (PubChem CID 137001452) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate
PubChem CID137001452
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C15H16N2O3S/c1-10-7-13(18)17-15(16-10)21-9-12-6-4-3-5-11(12)8-14(19)20-2/h3-7H,8-9H2,1-2H3,(H,16,17,18)
InChIKeyDRQIIJYXPFFPIT-UHFFFAOYSA-N
XLogP2.09
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate
CID 135780647
methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate
CID 115460948
methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135561455
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135414603
2-phenoxyethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135439276
methyl 2-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596851
2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135473089
methyl 2-[2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780507
2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135924677
methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780798
methyl 2-[2-[(2-chlorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460841

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate (CID 137001452) is methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate is COC(=O)Cc1ccccc1CSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate?
The InChIKey is DRQIIJYXPFFPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-7-13(18)17-15(16-10)21-9-12-6-4-3-5-11(12)8-14(19)20-2/h3-7H,8-9H2,1-2H3,(H,16,17,18).
What are the key properties of methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate?
methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate has a molecular weight of 304.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate is sourced from PubChem (CID 137001452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).