2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione

C24H23N3O5S — CID 137222006

IUPAC2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2nc(SCCCN3C(=O)c4ccccc4C3=O)[nH]c(=O)c2C)cc1OC
InChIInChI=1S/C24H23N3O5S/c1-14-20(15-9-10-18(31-2)19(13-15)32-3)25-24(26-21(14)28)33-12-6-11-27-22(29)16-7-4-5-8-17(16)23(27)30/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,25,26,28)
InChIKeyNMSPRJXNSRNUDT-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.54
Rot. Bonds8

About 2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione

2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione (PubChem CID 137222006) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione
PubChem CID137222006
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2nc(SCCCN3C(=O)c4ccccc4C3=O)[nH]c(=O)c2C)cc1OC
InChIInChI=1S/C24H23N3O5S/c1-14-20(15-9-10-18(31-2)19(13-15)32-3)25-24(26-21(14)28)33-12-6-11-27-22(29)16-7-4-5-8-17(16)23(27)30/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,25,26,28)
InChIKeyNMSPRJXNSRNUDT-UHFFFAOYSA-N
XLogP3.54
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
CID 2984470
2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 8853396
2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione
CID 136685197
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17423413
2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4783431
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide
CID 46643233
2-[3-(6,7-dimethoxyquinolin-4-yl)oxypropyl]isoindole-1,3-dione
CID 22936492
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151772
2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione
CID 53475925
methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596918
2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
CID 155920686
3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
CID 71561776

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione (CID 137222006) is 2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione is COc1ccc(-c2nc(SCCCN3C(=O)c4ccccc4C3=O)[nH]c(=O)c2C)cc1OC.
What is the InChIKey of 2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione?
The InChIKey is NMSPRJXNSRNUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-14-20(15-9-10-18(31-2)19(13-15)32-3)25-24(26-21(14)28)33-12-6-11-27-22(29)16-7-4-5-8-17(16)23(27)30/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,25,26,28).
What are the key properties of 2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione?
2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione has a molecular weight of 465.53 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(3,4-dimethoxyphenyl)-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 137222006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).