4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate

C28H32N2O7 — CID 121449799

IUPAC4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCOC(=O)Oc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1-c1ccccc1
InChIInChI=1S/C28H32N2O7/c1-4-28(2,3)25(32)35-17-11-12-18-36-27(34)37-23-22(21-15-9-6-10-16-21)24(31)30(26(33)29-23)19-20-13-7-5-8-14-20/h5-10,13-16H,4,11-12,17-19H2,1-3H3,(H,29,33)
InChIKeyYJSROXHBRQNCDR-UHFFFAOYSA-N
MW508.57 g/mol
LogP4.53
Rot. Bonds11

About 4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate

4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate (PubChem CID 121449799) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate
PubChem CID121449799
Molecular FormulaC28H32N2O7
Molecular Weight508.57 g/mol
Exact Mass508.22
IUPAC Name4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCOC(=O)Oc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1-c1ccccc1
InChIInChI=1S/C28H32N2O7/c1-4-28(2,3)25(32)35-17-11-12-18-36-27(34)37-23-22(21-15-9-6-10-16-21)24(31)30(26(33)29-23)19-20-13-7-5-8-14-20/h5-10,13-16H,4,11-12,17-19H2,1-3H3,(H,29,33)
InChIKeyYJSROXHBRQNCDR-UHFFFAOYSA-N
XLogP4.53
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate?
The IUPAC name of 4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate (CID 121449799) is 4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCOC(=O)Oc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1-c1ccccc1.
What is the InChIKey of 4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate?
The InChIKey is YJSROXHBRQNCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-4-28(2,3)25(32)35-17-11-12-18-36-27(34)37-23-22(21-15-9-6-10-16-21)24(31)30(26(33)29-23)19-20-13-7-5-8-14-20/h5-10,13-16H,4,11-12,17-19H2,1-3H3,(H,29,33).
What are the key properties of 4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate?
4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate has a molecular weight of 508.57 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate is sourced from PubChem (CID 121449799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).