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

C27H30N2O7 — CID 121449798

IUPAC4-[(2,4-dioxo-3,5-diphenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCOC(=O)Oc1[nH]c(=O)n(-c2ccccc2)c(=O)c1-c1ccccc1
InChIInChI=1S/C27H30N2O7/c1-4-27(2,3)24(31)34-17-11-12-18-35-26(33)36-22-21(19-13-7-5-8-14-19)23(30)29(25(32)28-22)20-15-9-6-10-16-20/h5-10,13-16H,4,11-12,17-18H2,1-3H3,(H,28,32)
InChIKeyFQKKLPUMAVXWON-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.47
Rot. Bonds10

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

4-[(2,4-dioxo-3,5-diphenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate (PubChem CID 121449798) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-[(2,4-dioxo-3,5-diphenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-[(2,4-dioxo-3,5-diphenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate
PubChem CID121449798
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name4-[(2,4-dioxo-3,5-diphenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCOC(=O)Oc1[nH]c(=O)n(-c2ccccc2)c(=O)c1-c1ccccc1
InChIInChI=1S/C27H30N2O7/c1-4-27(2,3)24(31)34-17-11-12-18-35-26(33)36-22-21(19-13-7-5-8-14-19)23(30)29(25(32)28-22)20-15-9-6-10-16-20/h5-10,13-16H,4,11-12,17-18H2,1-3H3,(H,28,32)
InChIKeyFQKKLPUMAVXWON-UHFFFAOYSA-N
XLogP4.47
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.47
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-[(2,4-dioxo-3,5-diphenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate?
The IUPAC name of 4-[(2,4-dioxo-3,5-diphenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate (CID 121449798) is 4-[(2,4-dioxo-3,5-diphenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-[(2,4-dioxo-3,5-diphenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-[(2,4-dioxo-3,5-diphenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCOC(=O)Oc1[nH]c(=O)n(-c2ccccc2)c(=O)c1-c1ccccc1.
What is the InChIKey of 4-[(2,4-dioxo-3,5-diphenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate?
The InChIKey is FQKKLPUMAVXWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-4-27(2,3)24(31)34-17-11-12-18-35-26(33)36-22-21(19-13-7-5-8-14-19)23(30)29(25(32)28-22)20-15-9-6-10-16-20/h5-10,13-16H,4,11-12,17-18H2,1-3H3,(H,28,32).
What are the key properties of 4-[(2,4-dioxo-3,5-diphenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate?
4-[(2,4-dioxo-3,5-diphenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate has a molecular weight of 494.54 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-3,5-diphenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate is sourced from PubChem (CID 121449798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).