4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate

C33H40N2O8 — CID 138525415

IUPAC4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate
SMILESCC(C)CC(C(=O)OCCOC(=O)CCC(=O)Oc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1Cc1ccccc1)C(C)C
InChIInChI=1S/C33H40N2O8/c1-22(2)19-26(23(3)4)32(39)42-18-17-41-28(36)15-16-29(37)43-30-27(20-24-11-7-5-8-12-24)31(38)35(33(40)34-30)21-25-13-9-6-10-14-25/h5-14,22-23,26H,15-21H2,1-4H3,(H,34,40)
InChIKeyWHCYMBJHSRARPN-UHFFFAOYSA-N
MW592.69 g/mol
LogP4.27
Rot. Bonds15

About 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate

4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate (PubChem CID 138525415) has the molecular formula C33H40N2O8 and a molecular weight of 592.69 g/mol. Its IUPAC name is 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate.

Molecular Properties

Compound Name4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate
PubChem CID138525415
Molecular FormulaC33H40N2O8
Molecular Weight592.69 g/mol
Exact Mass592.28
IUPAC Name4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate
SMILESCC(C)CC(C(=O)OCCOC(=O)CCC(=O)Oc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1Cc1ccccc1)C(C)C
InChIInChI=1S/C33H40N2O8/c1-22(2)19-26(23(3)4)32(39)42-18-17-41-28(36)15-16-29(37)43-30-27(20-24-11-7-5-8-12-24)31(38)35(33(40)34-30)21-25-13-9-6-10-14-25/h5-14,22-23,26H,15-21H2,1-4H3,(H,34,40)
InChIKeyWHCYMBJHSRARPN-UHFFFAOYSA-N
XLogP4.27
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate?
The IUPAC name of 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate (CID 138525415) is 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate.
What is the SMILES notation for 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate?
The canonical SMILES for 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate is CC(C)CC(C(=O)OCCOC(=O)CCC(=O)Oc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1Cc1ccccc1)C(C)C.
What is the InChIKey of 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate?
The InChIKey is WHCYMBJHSRARPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O8/c1-22(2)19-26(23(3)4)32(39)42-18-17-41-28(36)15-16-29(37)43-30-27(20-24-11-7-5-8-12-24)31(38)35(33(40)34-30)21-25-13-9-6-10-14-25/h5-14,22-23,26H,15-21H2,1-4H3,(H,34,40).
What are the key properties of 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate?
4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate has a molecular weight of 592.69 g/mol, XLogP of 4.27, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate is sourced from PubChem (CID 138525415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).