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

C27H30N2O7 — CID 163928697

IUPAC4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCOC(=O)Oc1[nH]c(=O)n(-c2ccccc2)c(=O)c1Cc1ccccc1
InChIInChI=1S/C27H30N2O7/c1-3-19(2)25(31)34-16-10-11-17-35-27(33)36-23-22(18-20-12-6-4-7-13-20)24(30)29(26(32)28-23)21-14-8-5-9-15-21/h4-9,12-15,19H,3,10-11,16-18H2,1-2H3,(H,28,32)
InChIKeyRGUHBHWRIBKVAI-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.00
Rot. Bonds11

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

4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate (PubChem CID 163928697) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate.

Molecular Properties

Compound Name4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate
PubChem CID163928697
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCOC(=O)Oc1[nH]c(=O)n(-c2ccccc2)c(=O)c1Cc1ccccc1
InChIInChI=1S/C27H30N2O7/c1-3-19(2)25(31)34-16-10-11-17-35-27(33)36-23-22(18-20-12-6-4-7-13-20)24(30)29(26(32)28-23)21-14-8-5-9-15-21/h4-9,12-15,19H,3,10-11,16-18H2,1-2H3,(H,28,32)
InChIKeyRGUHBHWRIBKVAI-UHFFFAOYSA-N
XLogP4.00
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.00
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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Related Compounds

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
4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate
CID 121449799
2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate
CID 121449822
1,5-dibenzyl-6-hydroxy-3-phenylpyrimidine-2,4-dione
CID 90362075
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate
CID 170185282
pentyl (2S)-2-phenylpropanoate
CID 70845237
ethyl 6-amino-5-benzyl-2-methyl-4-oxo-1-phenylpyridine-3-carboxylate
CID 13157266
ethyl 4-benzyl-5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate
CID 67349738
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
N-(2-methoxyethyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 17412668
4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate?
The IUPAC name of 4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate (CID 163928697) is 4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate.
What is the SMILES notation for 4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate?
The canonical SMILES for 4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate is CCC(C)C(=O)OCCCCOC(=O)Oc1[nH]c(=O)n(-c2ccccc2)c(=O)c1Cc1ccccc1.
What is the InChIKey of 4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate?
The InChIKey is RGUHBHWRIBKVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-3-19(2)25(31)34-16-10-11-17-35-27(33)36-23-22(18-20-12-6-4-7-13-20)24(30)29(26(32)28-23)21-14-8-5-9-15-21/h4-9,12-15,19H,3,10-11,16-18H2,1-2H3,(H,28,32).
What are the key properties of 4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate?
4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate has a molecular weight of 494.54 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate is sourced from PubChem (CID 163928697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).