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

C37H32N4O4 — CID 10188830

IUPAC1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione
SMILESO=c1c(Cc2cn(Cc3ccccc3)c(=O)n(Cc3ccccc3)c2=O)cn(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C37H32N4O4/c42-34-32(26-38(22-28-13-5-1-6-14-28)36(44)40(34)24-30-17-9-3-10-18-30)21-33-27-39(23-29-15-7-2-8-16-29)37(45)41(35(33)43)25-31-19-11-4-12-20-31/h1-20,26-27H,21-25H2
InChIKeyABZTWJZNVVRXQQ-UHFFFAOYSA-N
MW596.69 g/mol
LogP4.12
Rot. Bonds10

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

1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione (PubChem CID 10188830) has the molecular formula C37H32N4O4 and a molecular weight of 596.69 g/mol. Its IUPAC name is 1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione
PubChem CID10188830
Molecular FormulaC37H32N4O4
Molecular Weight596.69 g/mol
Exact Mass596.24
IUPAC Name1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione
SMILESO=c1c(Cc2cn(Cc3ccccc3)c(=O)n(Cc3ccccc3)c2=O)cn(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C37H32N4O4/c42-34-32(26-38(22-28-13-5-1-6-14-28)36(44)40(34)24-30-17-9-3-10-18-30)21-33-27-39(23-29-15-7-2-8-16-29)37(45)41(35(33)43)25-31-19-11-4-12-20-31/h1-20,26-27H,21-25H2
InChIKeyABZTWJZNVVRXQQ-UHFFFAOYSA-N
XLogP4.12
TPSA88.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.69
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione (CID 10188830) is 1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione is O=c1c(Cc2cn(Cc3ccccc3)c(=O)n(Cc3ccccc3)c2=O)cn(Cc2ccccc2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is ABZTWJZNVVRXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O4/c42-34-32(26-38(22-28-13-5-1-6-14-28)36(44)40(34)24-30-17-9-3-10-18-30)21-33-27-39(23-29-15-7-2-8-16-29)37(45)41(35(33)43)25-31-19-11-4-12-20-31/h1-20,26-27H,21-25H2.
What are the key properties of 1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione?
1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 596.69 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 10188830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).