1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione

C25H24N2O5S — CID 122494824

IUPAC1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione
SMILESCOc1c(-c2ccc3cc(OSO)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H24N2O5S/c1-25(2,3)21-14-18(27-10-9-22(28)26-24(27)29)13-20(23(21)31-4)17-6-5-16-12-19(32-33-30)8-7-15(16)11-17/h5-14,30H,1-4H3,(H,26,28,29)
InChIKeyNHVHHQLDTDRJKE-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.15
Rot. Bonds5

About 1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione

1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione (PubChem CID 122494824) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione
PubChem CID122494824
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione
SMILESCOc1c(-c2ccc3cc(OSO)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H24N2O5S/c1-25(2,3)21-14-18(27-10-9-22(28)26-24(27)29)13-20(23(21)31-4)17-6-5-16-12-19(32-33-30)8-7-15(16)11-17/h5-14,30H,1-4H3,(H,26,28,29)
InChIKeyNHVHHQLDTDRJKE-UHFFFAOYSA-N
XLogP5.15
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

[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
sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide
CID 86291590
1-(3-tert-butyl-4-methoxy-5-quinolin-6-ylphenyl)pyrimidine-2,4-dione
CID 141375280
N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide
CID 57449645
1-[3-tert-butyl-4-methoxy-5-(1-oxo-2,3-dihydroinden-5-yl)phenyl]pyrimidine-2,4-dione
CID 25234611
(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
1-[3-tert-butyl-4-methoxy-5-[3-[(methylsulfanylamino)methyl]-1-benzofuran-6-yl]phenyl]pyrimidine-2,4-dione
CID 143780817
potassium;N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide;[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] methanesulfonate;methanesulfonamide;oxido-oxidooxy-oxophosphanium;potassiopotassium
CID 159122144
1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione
CID 57493906
1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione
CID 67066317
N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide
CID 143780822
[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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione (CID 122494824) is 1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione is COc1c(-c2ccc3cc(OSO)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of 1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione?
The InChIKey is NHVHHQLDTDRJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-25(2,3)21-14-18(27-10-9-22(28)26-24(27)29)13-20(23(21)31-4)17-6-5-16-12-19(32-33-30)8-7-15(16)11-17/h5-14,30H,1-4H3,(H,26,28,29).
What are the key properties of 1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione?
1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione has a molecular weight of 464.54 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 122494824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).