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

C19H21N3O3S — CID 135481271

IUPAC2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione
SMILESCCCc1cc(=O)[nH]c(SCCCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C19H21N3O3S/c1-2-7-13-12-16(23)21-19(20-13)26-11-6-5-10-22-17(24)14-8-3-4-9-15(14)18(22)25/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,20,21,23)
InChIKeyGXOHAZQQMSEHFC-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.89
Rot. Bonds8

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

2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione (PubChem CID 135481271) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione
PubChem CID135481271
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione
SMILESCCCc1cc(=O)[nH]c(SCCCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C19H21N3O3S/c1-2-7-13-12-16(23)21-19(20-13)26-11-6-5-10-22-17(24)14-8-3-4-9-15(14)18(22)25/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,20,21,23)
InChIKeyGXOHAZQQMSEHFC-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'}

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Related Compounds

L 693593
CID 65001
2-(1,3-Dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride
CID 17384458
2-Pyridinone deriv. 24
CID 5327543
(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2079722
2-[2-[3-[3-(Dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 2085330
N-(4,5-dihydro-1,3-thiazol-2-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide
CID 2232829
2-methyl-N-(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 18891468
N-{2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetyl}benzamide
CID 135413606
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 2095524
Pseudourea, 2-(1,3-dioxo-2-isoindolinyl)ethylthio-, hydrobromide
CID 3040457
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl carbamimidothioate--hydrogen bromide (1/1)
CID 113180
Pseudourea, 2-(4-phthalimidobutyl)-2-thio-, hydrobromide
CID 203299

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione (CID 135481271) is 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione is CCCc1cc(=O)[nH]c(SCCCCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione?
The InChIKey is GXOHAZQQMSEHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-7-13-12-16(23)21-19(20-13)26-11-6-5-10-22-17(24)14-8-3-4-9-15(14)18(22)25/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,20,21,23).
What are the key properties of 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione?
2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butyl]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-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 135481271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).