benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate

C20H18N2O3S — CID 136685527

IUPACbenzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H18N2O3S/c1-14(19(24)25-13-15-8-4-2-5-9-15)26-20-21-17(12-18(23)22-20)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,21,22,23)
InChIKeyMDMGGGXUHIFOQK-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.66
Rot. Bonds6

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

benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 136685527) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namebenzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID136685527
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Namebenzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H18N2O3S/c1-14(19(24)25-13-15-8-4-2-5-9-15)26-20-21-17(12-18(23)22-20)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,21,22,23)
InChIKeyMDMGGGXUHIFOQK-UHFFFAOYSA-N
XLogP3.66
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136687112
(2R)-N-cyclohexyl-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136807791
ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136685506
N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685480
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923211
2-[[4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923212
(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 135552240
(2S)-N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763787
(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 135880626
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135667448
N-(3-bromophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685473
2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
CID 137010360

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate (CID 136685527) is benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate is CC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is MDMGGGXUHIFOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-14(19(24)25-13-15-8-4-2-5-9-15)26-20-21-17(12-18(23)22-20)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,21,22,23).
What are the key properties of benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate?
benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 366.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 136685527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).