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

C33H29Cl2N5O7 — CID 3594632

IUPAC1-(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
SMILESCOc1ccc(C(c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)cc1CN1CCCC1
InChIInChI=1S/C33H29Cl2N5O7/c1-47-24-13-4-18(16-19(24)17-38-14-2-3-15-38)25(26-28(41)36-32(45)39(30(26)43)22-9-5-20(34)6-10-22)27-29(42)37-33(46)40(31(27)44)23-11-7-21(35)8-12-23/h4-13,16,25,43-44H,2-3,14-15,17H2,1H3,(H,36,41,45)(H,37,42,46)
InChIKeyCSTVFPIEQZMGDZ-UHFFFAOYSA-N
MW678.53 g/mol
LogP3.87
Rot. Bonds8

About 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

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 (PubChem CID 3594632) has the molecular formula C33H29Cl2N5O7 and a molecular weight of 678.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID3594632
Molecular FormulaC33H29Cl2N5O7
Molecular Weight678.53 g/mol
Exact Mass677.14
IUPAC Name1-(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
SMILESCOc1ccc(C(c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)cc1CN1CCCC1
InChIInChI=1S/C33H29Cl2N5O7/c1-47-24-13-4-18(16-19(24)17-38-14-2-3-15-38)25(26-28(41)36-32(45)39(30(26)43)22-9-5-20(34)6-10-22)27-29(42)37-33(46)40(31(27)44)23-11-7-21(35)8-12-23/h4-13,16,25,43-44H,2-3,14-15,17H2,1H3,(H,36,41,45)(H,37,42,46)
InChIKeyCSTVFPIEQZMGDZ-UHFFFAOYSA-N
XLogP3.87
TPSA162.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.53
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-(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
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-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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)cc1CN1CCCC1.
What is the InChIKey of 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?
The InChIKey is CSTVFPIEQZMGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N5O7/c1-47-24-13-4-18(16-19(24)17-38-14-2-3-15-38)25(26-28(41)36-32(45)39(30(26)43)22-9-5-20(34)6-10-22)27-29(42)37-33(46)40(31(27)44)23-11-7-21(35)8-12-23/h4-13,16,25,43-44H,2-3,14-15,17H2,1H3,(H,36,41,45)(H,37,42,46).
What are the key properties of 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?
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 has a molecular weight of 678.53 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3594632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).