methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C18H21N3O4S — CID 135720178

IUPACmethyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(C(=O)OC)ccc2C)n1
InChIInChI=1S/C18H21N3O4S/c1-4-5-13-9-15(22)21-18(19-13)26-10-16(23)20-14-8-12(17(24)25-3)7-6-11(14)2/h6-9H,4-5,10H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyVEKJSKWQFXJIET-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.55
Rot. Bonds7

About methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 135720178) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID135720178
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namemethyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(C(=O)OC)ccc2C)n1
InChIInChI=1S/C18H21N3O4S/c1-4-5-13-9-15(22)21-18(19-13)26-10-16(23)20-14-8-12(17(24)25-3)7-6-11(14)2/h6-9H,4-5,10H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyVEKJSKWQFXJIET-UHFFFAOYSA-N
XLogP2.55
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-[2-methyl-4-[3-methyl-4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135795838
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135443878
ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135451716
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858
N-(2,3-dimethylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
CID 135528106
N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
CID 135460636
2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 135849307
N-(3,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408430
N-(4-bromophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135416684
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135717670
N-[2-[(2S)-butan-2-yl]phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135574667

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 135720178) is methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(C(=O)OC)ccc2C)n1.
What is the InChIKey of methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is VEKJSKWQFXJIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-5-13-9-15(22)21-18(19-13)26-10-16(23)20-14-8-12(17(24)25-3)7-6-11(14)2/h6-9H,4-5,10H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 375.45 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135720178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).