3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate

C37H39N5O7 — CID 4593635

IUPAC3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate
SMILESCCc1ccc(-n2c([O-])c(C(c3ccc(OC)c(C[NH+]4CCCC4)c3)c3c(O)n(-c4ccc(CC)cc4)c(=O)[nH]c3=O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C37H39N5O7/c1-4-22-8-13-26(14-9-22)41-34(45)30(32(43)38-36(41)47)29(24-12-17-28(49-3)25(20-24)21-40-18-6-7-19-40)31-33(44)39-37(48)42(35(31)46)27-15-10-23(5-2)11-16-27/h8-17,20,29,45-46H,4-7,18-19,21H2,1-3H3,(H,38,43,47)(H,39,44,48)
InChIKeyUSRVGBUJTPWYOG-UHFFFAOYSA-N
MW665.75 g/mol
LogP1.64
Rot. Bonds10

About 3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate

3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate (PubChem CID 4593635) has the molecular formula C37H39N5O7 and a molecular weight of 665.75 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate
PubChem CID4593635
Molecular FormulaC37H39N5O7
Molecular Weight665.75 g/mol
Exact Mass665.28
IUPAC Name3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate
SMILESCCc1ccc(-n2c([O-])c(C(c3ccc(OC)c(C[NH+]4CCCC4)c3)c3c(O)n(-c4ccc(CC)cc4)c(=O)[nH]c3=O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C37H39N5O7/c1-4-22-8-13-26(14-9-22)41-34(45)30(32(43)38-36(41)47)29(24-12-17-28(49-3)25(20-24)21-40-18-6-7-19-40)31-33(44)39-37(48)42(35(31)46)27-15-10-23(5-2)11-16-27/h8-17,20,29,45-46H,4-7,18-19,21H2,1-3H3,(H,38,43,47)(H,39,44,48)
InChIKeyUSRVGBUJTPWYOG-UHFFFAOYSA-N
XLogP1.64
TPSA166.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.75
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate with MolForge

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Related Compounds

3-(3-chlorophenyl)-5-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate
CID 4241841
3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 3644403
1-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxypyrimidine-2,4-dione
CID 3594632
5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 3946897
3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 3488980
6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3428570
5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 3760436
5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate
CID 54680626
1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 5180195
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 7068240
1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 99657041
1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium
CID 4741512

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate (CID 4593635) is 3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate is CCc1ccc(-n2c([O-])c(C(c3ccc(OC)c(C[NH+]4CCCC4)c3)c3c(O)n(-c4ccc(CC)cc4)c(=O)[nH]c3=O)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate?
The InChIKey is USRVGBUJTPWYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O7/c1-4-22-8-13-26(14-9-22)41-34(45)30(32(43)38-36(41)47)29(24-12-17-28(49-3)25(20-24)21-40-18-6-7-19-40)31-33(44)39-37(48)42(35(31)46)27-15-10-23(5-2)11-16-27/h8-17,20,29,45-46H,4-7,18-19,21H2,1-3H3,(H,38,43,47)(H,39,44,48).
What are the key properties of 3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate?
3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate has a molecular weight of 665.75 g/mol, XLogP of 1.64, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 4593635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).