2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione

C19H21N3O3S — CID 136685197

IUPAC2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione
SMILESCCCCc1cc(=O)[nH]c(SCCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C19H21N3O3S/c1-2-3-7-13-12-16(23)21-19(20-13)26-11-6-10-22-17(24)14-8-4-5-9-15(14)18(22)25/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,20,21,23)
InChIKeyQGZMGJZYOOBOQV-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.89
Rot. Bonds8

About 2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione

2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione (PubChem CID 136685197) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione
PubChem CID136685197
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione
SMILESCCCCc1cc(=O)[nH]c(SCCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C19H21N3O3S/c1-2-3-7-13-12-16(23)21-19(20-13)26-11-6-10-22-17(24)14-8-4-5-9-15(14)18(22)25/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,20,21,23)
InChIKeyQGZMGJZYOOBOQV-UHFFFAOYSA-N
XLogP2.89
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596918
3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 136923233
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 136685187
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 136685131
2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136685058
N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136685221
2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione
CID 100969568
4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136617400
2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione
CID 137222006
2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one
CID 137079394
2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3959221

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione (CID 136685197) is 2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione is CCCCc1cc(=O)[nH]c(SCCCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione?
The InChIKey is QGZMGJZYOOBOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-3-7-13-12-16(23)21-19(20-13)26-11-6-10-22-17(24)14-8-4-5-9-15(14)18(22)25/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,20,21,23).
What are the key properties of 2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione?
2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione has a molecular weight of 371.46 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 136685197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).