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

C34H31Cl2N5O7 — CID 4241841

IUPAC3-(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
SMILESCOc1ccc(C(c2c([O-])n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)cc1C[NH+]1CCCCC1
InChIInChI=1S/C34H31Cl2N5O7/c1-48-25-12-11-19(15-20(25)18-39-13-3-2-4-14-39)26(27-29(42)37-33(46)40(31(27)44)23-9-5-7-21(35)16-23)28-30(43)38-34(47)41(32(28)45)24-10-6-8-22(36)17-24/h5-12,15-17,26,44-45H,2-4,13-14,18H2,1H3,(H,37,42,46)(H,38,43,47)
InChIKeyJMXPFAIXFHGTLH-UHFFFAOYSA-N
MW692.56 g/mol
LogP2.21
Rot. Bonds8

About 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

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 (PubChem CID 4241841) has the molecular formula C34H31Cl2N5O7 and a molecular weight of 692.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID4241841
Molecular FormulaC34H31Cl2N5O7
Molecular Weight692.56 g/mol
Exact Mass691.16
IUPAC Name3-(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
SMILESCOc1ccc(C(c2c([O-])n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)cc1C[NH+]1CCCCC1
InChIInChI=1S/C34H31Cl2N5O7/c1-48-25-12-11-19(15-20(25)18-39-13-3-2-4-14-39)26(27-29(42)37-33(46)40(31(27)44)23-9-5-7-21(35)16-23)28-30(43)38-34(47)41(32(28)45)24-10-6-8-22(36)17-24/h5-12,15-17,26,44-45H,2-4,13-14,18H2,1H3,(H,37,42,46)(H,38,43,47)
InChIKeyJMXPFAIXFHGTLH-UHFFFAOYSA-N
XLogP2.21
TPSA166.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.56
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium
CID 3949230
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-[[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
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
1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8530457
1-(3-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598234

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(c2c([O-])n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)cc1C[NH+]1CCCCC1.
What is the InChIKey of 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?
The InChIKey is JMXPFAIXFHGTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N5O7/c1-48-25-12-11-19(15-20(25)18-39-13-3-2-4-14-39)26(27-29(42)37-33(46)40(31(27)44)23-9-5-7-21(35)16-23)28-30(43)38-34(47)41(32(28)45)24-10-6-8-22(36)17-24/h5-12,15-17,26,44-45H,2-4,13-14,18H2,1H3,(H,37,42,46)(H,38,43,47).
What are the key properties of 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?
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 has a molecular weight of 692.56 g/mol, XLogP of 2.21, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4241841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).