1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione

C32H33N3O6 — CID 57493906

IUPAC1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione
SMILESCOc1ccc(CN2Cc3cc(-c4cc(-n5ccc(=O)[nH]c5=O)cc(C(C)(C)C)c4OC)ccc3C2=O)c(OC)c1
InChIInChI=1S/C32H33N3O6/c1-32(2,3)26-15-22(35-12-11-28(36)33-31(35)38)14-25(29(26)41-6)19-8-10-24-21(13-19)18-34(30(24)37)17-20-7-9-23(39-4)16-27(20)40-5/h7-16H,17-18H2,1-6H3,(H,33,36,38)
InChIKeyZJQCWKHOGMAWPB-UHFFFAOYSA-N
MW555.63 g/mol
LogP4.67
Rot. Bonds7

About 1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione

1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione (PubChem CID 57493906) has the molecular formula C32H33N3O6 and a molecular weight of 555.63 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione
PubChem CID57493906
Molecular FormulaC32H33N3O6
Molecular Weight555.63 g/mol
Exact Mass555.24
IUPAC Name1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione
SMILESCOc1ccc(CN2Cc3cc(-c4cc(-n5ccc(=O)[nH]c5=O)cc(C(C)(C)C)c4OC)ccc3C2=O)c(OC)c1
InChIInChI=1S/C32H33N3O6/c1-32(2,3)26-15-22(35-12-11-28(36)33-31(35)38)14-25(29(26)41-6)19-8-10-24-21(13-19)18-34(30(24)37)17-20-7-9-23(39-4)16-27(20)40-5/h7-16H,17-18H2,1-6H3,(H,33,36,38)
InChIKeyZJQCWKHOGMAWPB-UHFFFAOYSA-N
XLogP4.67
TPSA102.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione with MolForge

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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
sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide
CID 86291590
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
tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid
CID 67066370
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-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione
CID 90291636
1-[3-tert-butyl-4-methoxy-5-(2-phenylethenyl)phenyl]pyrimidine-2,4-dione
CID 67066424
1-(3-methoxyphenyl)pyrimidine-2,4-dione
CID 121216485
1-[3-iodo-4-methoxy-5-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrimidine-2,4-dione
CID 57493893
8-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrazino[2,3-e][1,4]diazepine-6,9-dione
CID 102119190
5-methoxy-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 22594208

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione (CID 57493906) is 1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione is COc1ccc(CN2Cc3cc(-c4cc(-n5ccc(=O)[nH]c5=O)cc(C(C)(C)C)c4OC)ccc3C2=O)c(OC)c1.
What is the InChIKey of 1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione?
The InChIKey is ZJQCWKHOGMAWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O6/c1-32(2,3)26-15-22(35-12-11-28(36)33-31(35)38)14-25(29(26)41-6)19-8-10-24-21(13-19)18-34(30(24)37)17-20-7-9-23(39-4)16-27(20)40-5/h7-16H,17-18H2,1-6H3,(H,33,36,38).
What are the key properties of 1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione?
1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione has a molecular weight of 555.63 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]-4-methoxyphenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 57493906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).