methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate

C21H19N3O5S — CID 4033364

IUPACmethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(O)c(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H19N3O5S/c1-12(17(25)22-15-10-8-14(9-11-15)20(28)29-2)30-21-23-18(26)16(19(27)24-21)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,25)(H2,23,24,26,27)
InChIKeyBVZZNEDVEWLCEY-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.05
Rot. Bonds6

About methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate

methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 4033364) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
PubChem CID4033364
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Namemethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(O)c(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H19N3O5S/c1-12(17(25)22-15-10-8-14(9-11-15)20(28)29-2)30-21-23-18(26)16(19(27)24-21)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,25)(H2,23,24,26,27)
InChIKeyBVZZNEDVEWLCEY-UHFFFAOYSA-N
XLogP3.05
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate with MolForge

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Related Compounds

methyl 4-[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate;hydrochloride
CID 163326086
ethyl 4-[2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 2959066
ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 2213823
ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136686179
4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23942557
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135667079
N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685480
(2S)-N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763787
N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640027
2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 6501404
(2R)-N-(4-acetylphenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450221
2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 23886485

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate (CID 4033364) is methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)C(C)Sc2nc(O)c(-c3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is BVZZNEDVEWLCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-12(17(25)22-15-10-8-14(9-11-15)20(28)29-2)30-21-23-18(26)16(19(27)24-21)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,25)(H2,23,24,26,27).
What are the key properties of methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 425.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 4033364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).