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

C19H16N2O3S — CID 135561481

IUPACmethyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C19H16N2O3S/c1-24-18(23)15-9-7-13(8-10-15)12-25-19-20-16(11-17(22)21-19)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21,22)
InChIKeyJEHUKNJWBBQUSV-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.52
Rot. Bonds5

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

methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 135561481) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID135561481
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Namemethyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C19H16N2O3S/c1-24-18(23)15-9-7-13(8-10-15)12-25-19-20-16(11-17(22)21-19)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21,22)
InChIKeyJEHUKNJWBBQUSV-UHFFFAOYSA-N
XLogP3.52
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135450344
methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135561455
4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136685789
methyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136686337
2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
CID 137010360
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923110
N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135496922
methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride
CID 139828013
propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136687493
(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate
CID 166950056
2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684265
4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 136685690

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 135561481) is methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is JEHUKNJWBBQUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-24-18(23)15-9-7-13(8-10-15)12-25-19-20-16(11-17(22)21-19)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21,22).
What are the key properties of methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 352.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 135561481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).