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

C13H12N2O3S — CID 135561455

IUPACmethyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C13H12N2O3S/c1-18-12(17)8-19-13-14-10(7-11(16)15-13)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15,16)
InChIKeySSVXGFCBECGWSQ-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.70
Rot. Bonds4

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

methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135561455) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135561455
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Namemethyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C13H12N2O3S/c1-18-12(17)8-19-13-14-10(7-11(16)15-13)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15,16)
InChIKeySSVXGFCBECGWSQ-UHFFFAOYSA-N
XLogP1.70
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
CID 135561440
methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 135561481
N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552414
2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
CID 137010360
N-(3-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135435927
2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135448826
N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135496922
N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135403338
(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate
CID 166950056
N-(2,3-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135435482
4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135665626
N-(3-fluoro-4-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135963869

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135561455) is methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is SSVXGFCBECGWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-12(17)8-19-13-14-10(7-11(16)15-13)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15,16).
What are the key properties of methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 276.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135561455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).