5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione

C33H36N4O4 — CID 11577594

IUPAC5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)c1c(NCC(O)CN2CCCCC2)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C33H36N4O4/c38-28(24-35-19-11-4-12-20-35)21-34-31-29(30(39)27-17-9-3-10-18-27)32(40)37(23-26-15-7-2-8-16-26)33(41)36(31)22-25-13-5-1-6-14-25/h1-3,5-10,13-18,28,34,38H,4,11-12,19-24H2
InChIKeyAFTPTIUJMVCPBV-UHFFFAOYSA-N
MW552.68 g/mol
LogP3.60
Rot. Bonds11

About 5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione

5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione (PubChem CID 11577594) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione
PubChem CID11577594
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Name5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)c1c(NCC(O)CN2CCCCC2)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C33H36N4O4/c38-28(24-35-19-11-4-12-20-35)21-34-31-29(30(39)27-17-9-3-10-18-27)32(40)37(23-26-15-7-2-8-16-26)33(41)36(31)22-25-13-5-1-6-14-25/h1-3,5-10,13-18,28,34,38H,4,11-12,19-24H2
InChIKeyAFTPTIUJMVCPBV-UHFFFAOYSA-N
XLogP3.60
TPSA96.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione?
The IUPAC name of 5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione (CID 11577594) is 5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione?
The canonical SMILES for 5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione is O=C(c1ccccc1)c1c(NCC(O)CN2CCCCC2)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione?
The InChIKey is AFTPTIUJMVCPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c38-28(24-35-19-11-4-12-20-35)21-34-31-29(30(39)27-17-9-3-10-18-27)32(40)37(23-26-15-7-2-8-16-26)33(41)36(31)22-25-13-5-1-6-14-25/h1-3,5-10,13-18,28,34,38H,4,11-12,19-24H2.
What are the key properties of 5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione?
5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione has a molecular weight of 552.68 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-1,3-dibenzyl-6-[(2-hydroxy-3-piperidin-1-ylpropyl)amino]pyrimidine-2,4-dione is sourced from PubChem (CID 11577594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).