4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate

C29H32N2O8 — CID 121449795

IUPAC4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)Oc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1-c1ccccc1
InChIInChI=1S/C29H32N2O8/c1-4-29(2,3)27(35)38-18-17-37-22(32)15-16-23(33)39-25-24(21-13-9-6-10-14-21)26(34)31(28(36)30-25)19-20-11-7-5-8-12-20/h5-14H,4,15-19H2,1-3H3,(H,30,36)
InChIKeyYYCGBCZBFVSXGY-UHFFFAOYSA-N
MW536.58 g/mol
LogP3.46
Rot. Bonds12

About 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate

4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate (PubChem CID 121449795) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate
PubChem CID121449795
Molecular FormulaC29H32N2O8
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Name4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)Oc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1-c1ccccc1
InChIInChI=1S/C29H32N2O8/c1-4-29(2,3)27(35)38-18-17-37-22(32)15-16-23(33)39-25-24(21-13-9-6-10-14-21)26(34)31(28(36)30-25)19-20-11-7-5-8-12-20/h5-14H,4,15-19H2,1-3H3,(H,30,36)
InChIKeyYYCGBCZBFVSXGY-UHFFFAOYSA-N
XLogP3.46
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 53.46
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-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate (CID 121449795) is 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate is CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)Oc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1-c1ccccc1.
What is the InChIKey of 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate?
The InChIKey is YYCGBCZBFVSXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-4-29(2,3)27(35)38-18-17-37-22(32)15-16-23(33)39-25-24(21-13-9-6-10-14-21)26(34)31(28(36)30-25)19-20-11-7-5-8-12-20/h5-14H,4,15-19H2,1-3H3,(H,30,36).
What are the key properties of 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate?
4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate has a molecular weight of 536.58 g/mol, XLogP of 3.46, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl) 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate is sourced from PubChem (CID 121449795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).