1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione

C91H70N14O15 — CID 101028184

IUPAC1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione
SMILESO=c1c(-n2cc(-n3cc(OCc4ccccc4)c(=O)n(-c4cn(-c5cn(Cc6ccccc6)c(=O)n(Cc6ccccc6)c5=O)c(=O)n(-c5cn(Cc6ccccc6)c(=O)n(Cc6ccccc6)c5=O)c4=O)c3=O)c(=O)n(-c3cn(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3=O)c2=O)cn(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C91H70N14O15/c106-78-71(54-92(46-62-28-10-1-11-29-62)85(113)99(78)50-66-36-18-5-19-37-66)96-58-73(82(110)103(89(96)117)74-56-94(48-64-32-14-3-15-33-64)87(115)101(80(74)108)52-68-40-22-7-23-41-68)98-60-77(120-61-70-44-26-9-27-45-70)84(112)105(91(98)119)76-59-97(72-55-93(47-63-30-12-2-13-31-63)86(114)100(79(72)107)51-67-38-20-6-21-39-67)90(118)104(83(76)111)75-57-95(49-65-34-16-4-17-35-65)88(116)102(81(75)109)53-69-42-24-8-25-43-69/h1-45,54-60H,46-53,61H2
InChIKeyCDMIJRJSFCSIRG-UHFFFAOYSA-N
MW1599.64 g/mol
LogP5.85
Rot. Bonds25

About 1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione

1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione (PubChem CID 101028184) has the molecular formula C91H70N14O15 and a molecular weight of 1599.64 g/mol. Its IUPAC name is 1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione
PubChem CID101028184
Molecular FormulaC91H70N14O15
Molecular Weight1599.64 g/mol
Exact Mass1598.51
IUPAC Name1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione
SMILESO=c1c(-n2cc(-n3cc(OCc4ccccc4)c(=O)n(-c4cn(-c5cn(Cc6ccccc6)c(=O)n(Cc6ccccc6)c5=O)c(=O)n(-c5cn(Cc6ccccc6)c(=O)n(Cc6ccccc6)c5=O)c4=O)c3=O)c(=O)n(-c3cn(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3=O)c2=O)cn(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C91H70N14O15/c106-78-71(54-92(46-62-28-10-1-11-29-62)85(113)99(78)50-66-36-18-5-19-37-66)96-58-73(82(110)103(89(96)117)74-56-94(48-64-32-14-3-15-33-64)87(115)101(80(74)108)52-68-40-22-7-23-41-68)98-60-77(120-61-70-44-26-9-27-45-70)84(112)105(91(98)119)76-59-97(72-55-93(47-63-30-12-2-13-31-63)86(114)100(79(72)107)51-67-38-20-6-21-39-67)90(118)104(83(76)111)75-57-95(49-65-34-16-4-17-35-65)88(116)102(81(75)109)53-69-42-24-8-25-43-69/h1-45,54-60H,46-53,61H2
InChIKeyCDMIJRJSFCSIRG-UHFFFAOYSA-N
XLogP5.85
TPSA317.23 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001599.64
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Analyze 1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione (CID 101028184) is 1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione is O=c1c(-n2cc(-n3cc(OCc4ccccc4)c(=O)n(-c4cn(-c5cn(Cc6ccccc6)c(=O)n(Cc6ccccc6)c5=O)c(=O)n(-c5cn(Cc6ccccc6)c(=O)n(Cc6ccccc6)c5=O)c4=O)c3=O)c(=O)n(-c3cn(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3=O)c2=O)cn(Cc2ccccc2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione?
The InChIKey is CDMIJRJSFCSIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H70N14O15/c106-78-71(54-92(46-62-28-10-1-11-29-62)85(113)99(78)50-66-36-18-5-19-37-66)96-58-73(82(110)103(89(96)117)74-56-94(48-64-32-14-3-15-33-64)87(115)101(80(74)108)52-68-40-22-7-23-41-68)98-60-77(120-61-70-44-26-9-27-45-70)84(112)105(91(98)119)76-59-97(72-55-93(47-63-30-12-2-13-31-63)86(114)100(79(72)107)51-67-38-20-6-21-39-67)90(118)104(83(76)111)75-57-95(49-65-34-16-4-17-35-65)88(116)102(81(75)109)53-69-42-24-8-25-43-69/h1-45,54-60H,46-53,61H2.
What are the key properties of 1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione?
1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione has a molecular weight of 1599.64 g/mol, XLogP of 5.85, 25 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-5-[5-[3-[1,3-bis(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-5-yl]-2,4-dioxo-5-phenylmethoxypyrimidin-1-yl]-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-2,4-dioxopyrimidin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 101028184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).