tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate

C25H28N2O6 — CID 150054234

IUPACtert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate
SMILESCOc1ccc(Cn2c(C(=O)OC(C)(C)C)cc(=O)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C25H28N2O6/c1-25(2,3)33-23(29)21-14-22(28)27(16-18-8-12-20(32-5)13-9-18)24(30)26(21)15-17-6-10-19(31-4)11-7-17/h6-14H,15-16H2,1-5H3
InChIKeyDLYGNKHGJCNYQV-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.08
Rot. Bonds7

About tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate

tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate (PubChem CID 150054234) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate
PubChem CID150054234
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Nametert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate
SMILESCOc1ccc(Cn2c(C(=O)OC(C)(C)C)cc(=O)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C25H28N2O6/c1-25(2,3)33-23(29)21-14-22(28)27(16-18-8-12-20(32-5)13-9-18)24(30)26(21)15-17-6-10-19(31-4)11-7-17/h6-14H,15-16H2,1-5H3
InChIKeyDLYGNKHGJCNYQV-UHFFFAOYSA-N
XLogP3.08
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate
CID 67612074
6-chloro-1,3-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 57423840
6-chloro-1-[(4-ethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 143501880
6-acetyl-1,3-dibenzylpyrimidine-2,4-dione
CID 131848742
2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine
CID 91084536
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 59343606
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
1-[(4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 80502819
methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 166513371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate (CID 150054234) is tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate is COc1ccc(Cn2c(C(=O)OC(C)(C)C)cc(=O)n(Cc3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate?
The InChIKey is DLYGNKHGJCNYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-25(2,3)33-23(29)21-14-22(28)27(16-18-8-12-20(32-5)13-9-18)24(30)26(21)15-17-6-10-19(31-4)11-7-17/h6-14H,15-16H2,1-5H3.
What are the key properties of tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate?
tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate is sourced from PubChem (CID 150054234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).