1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione

C25H27N3O4S — CID 143780817

IUPAC1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione
SMILESCOc1c(-c2ccc3c(CNSC)coc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H27N3O4S/c1-25(2,3)20-12-17(28-9-8-22(29)27-24(28)30)11-19(23(20)31-4)15-6-7-18-16(13-26-33-5)14-32-21(18)10-15/h6-12,14,26H,13H2,1-5H3,(H,27,29,30)
InChIKeyHVBYJDDMUDJZGN-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.61
Rot. Bonds6

About 1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione

1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione (PubChem CID 143780817) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione
PubChem CID143780817
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione
SMILESCOc1c(-c2ccc3c(CNSC)coc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H27N3O4S/c1-25(2,3)20-12-17(28-9-8-22(29)27-24(28)30)11-19(23(20)31-4)15-6-7-18-16(13-26-33-5)14-32-21(18)10-15/h6-12,14,26H,13H2,1-5H3,(H,27,29,30)
InChIKeyHVBYJDDMUDJZGN-UHFFFAOYSA-N
XLogP4.61
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-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

1-[3-tert-butyl-4-methoxy-5-(1-oxo-2,3-dihydroinden-5-yl)phenyl]pyrimidine-2,4-dione
CID 25234611
1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione
CID 122494824
1-(3-tert-butyl-4-methoxy-5-quinolin-6-ylphenyl)pyrimidine-2,4-dione
CID 141375280
sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide
CID 86291590
N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]methanesulfonamide
CID 25234361
1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione
CID 57493906
N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide
CID 25234442
N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide
CID 57449645
[1-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]-2,2-dimethylpropyl]carbamic acid
CID 67361825
1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione
CID 90291636
[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride
CID 157441037
(2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal
CID 88900781

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione (CID 143780817) is 1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione is COc1c(-c2ccc3c(CNSC)coc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of 1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione?
The InChIKey is HVBYJDDMUDJZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-25(2,3)20-12-17(28-9-8-22(29)27-24(28)30)11-19(23(20)31-4)15-6-7-18-16(13-26-33-5)14-32-21(18)10-15/h6-12,14,26H,13H2,1-5H3,(H,27,29,30).
What are the key properties of 1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione?
1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione has a molecular weight of 465.58 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 143780817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).