2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate

C17H28N2O6 — CID 172580747

IUPAC2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate
SMILESCOC(CCn1ccc(=O)[nH]c1=O)COC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C17H28N2O6/c1-11(2)15(12(3)4)25-17(22)24-10-13(23-5)6-8-19-9-7-14(20)18-16(19)21/h7,9,11-13,15H,6,8,10H2,1-5H3,(H,18,20,21)
InChIKeyPPAURGAUHWMTCY-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.78
Rot. Bonds9

About 2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate

2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate (PubChem CID 172580747) has the molecular formula C17H28N2O6 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate
PubChem CID172580747
Molecular FormulaC17H28N2O6
Molecular Weight356.42 g/mol
Exact Mass356.19
IUPAC Name2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate
SMILESCOC(CCn1ccc(=O)[nH]c1=O)COC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C17H28N2O6/c1-11(2)15(12(3)4)25-17(22)24-10-13(23-5)6-8-19-9-7-14(20)18-16(19)21/h7,9,11-13,15H,6,8,10H2,1-5H3,(H,18,20,21)
InChIKeyPPAURGAUHWMTCY-UHFFFAOYSA-N
XLogP1.78
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate
CID 172580838
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopropane-1-carboxylate
CID 178006600
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate
CID 172580602
[(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate
CID 70894812
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] cyclohexanecarboxylate
CID 172580558
N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol
CID 168960113
2-amino-4-(2,4-dioxopyrimidin-1-yl)butanoic acid
CID 53462120
1-(5-hydroxyhexyl)pyrimidine-2,4-dione
CID 23287951
[1-amino-6-(2,4-dioxopyrimidin-1-yl)hexan-3-yl] acetate
CID 68502284
2-(2,4-dioxopyrimidin-1-yl)ethyl acetate
CID 2058214
1-(2-aminoethyl)pyrimidine-2,4-dione
CID 10964739
[4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-methoxybutyl] 2-methylpropanoate
CID 153342163

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate?
The IUPAC name of 2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate (CID 172580747) is 2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate?
The canonical SMILES for 2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate is COC(CCn1ccc(=O)[nH]c1=O)COC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate?
The InChIKey is PPAURGAUHWMTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O6/c1-11(2)15(12(3)4)25-17(22)24-10-13(23-5)6-8-19-9-7-14(20)18-16(19)21/h7,9,11-13,15H,6,8,10H2,1-5H3,(H,18,20,21).
What are the key properties of 2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate?
2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate has a molecular weight of 356.42 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate is sourced from PubChem (CID 172580747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).