2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide

C23H26N4O6S — CID 142765322

IUPAC2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide
SMILESCOc1c(-c2ccccc2C(=O)N(N)S(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C23H26N4O6S/c1-23(2,3)18-13-14(26-11-10-19(28)25-22(26)30)12-17(20(18)33-4)15-8-6-7-9-16(15)21(29)27(24)34(5,31)32/h6-13H,24H2,1-5H3,(H,25,28,30)
InChIKeyRUHGHIUDIZYRAV-UHFFFAOYSA-N
MW486.55 g/mol
LogP1.77
Rot. Bonds5

About 2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide

2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide (PubChem CID 142765322) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide
PubChem CID142765322
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC Name2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide
SMILESCOc1c(-c2ccccc2C(=O)N(N)S(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C23H26N4O6S/c1-23(2,3)18-13-14(26-11-10-19(28)25-22(26)30)12-17(20(18)33-4)15-8-6-7-9-16(15)21(29)27(24)34(5,31)32/h6-13H,24H2,1-5H3,(H,25,28,30)
InChIKeyRUHGHIUDIZYRAV-UHFFFAOYSA-N
XLogP1.77
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione
CID 67066317
sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide
CID 86291590
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-(2-phenylethenyl)phenyl]pyrimidine-2,4-dione
CID 67066424
2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide
CID 67066553
1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione
CID 67066548
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
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-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]methanesulfonamide
CID 25234361
[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

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide?
The IUPAC name of 2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide (CID 142765322) is 2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide.
What is the SMILES notation for 2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide?
The canonical SMILES for 2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide is COc1c(-c2ccccc2C(=O)N(N)S(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of 2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide?
The InChIKey is RUHGHIUDIZYRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-23(2,3)18-13-14(26-11-10-19(28)25-22(26)30)12-17(20(18)33-4)15-8-6-7-9-16(15)21(29)27(24)34(5,31)32/h6-13H,24H2,1-5H3,(H,25,28,30).
What are the key properties of 2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide?
2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide has a molecular weight of 486.55 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-N-methylsulfonylbenzohydrazide is sourced from PubChem (CID 142765322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).