8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate

C22H38N2O4 — CID 170125867

IUPAC8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OCCCCCCCCn1c(=O)cc[nH]c1=O)C(C)C
InChIInChI=1S/C22H38N2O4/c1-17(2)16-22(5,18(3)4)20(26)28-15-11-9-7-6-8-10-14-24-19(25)12-13-23-21(24)27/h12-13,17-18H,6-11,14-16H2,1-5H3,(H,23,27)
InChIKeyCMEDJIIIBHYDQJ-UHFFFAOYSA-N
MW394.56 g/mol
LogP4.13
Rot. Bonds13

About 8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate

8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 170125867) has the molecular formula C22H38N2O4 and a molecular weight of 394.56 g/mol. Its IUPAC name is 8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID170125867
Molecular FormulaC22H38N2O4
Molecular Weight394.56 g/mol
Exact Mass394.28
IUPAC Name8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OCCCCCCCCn1c(=O)cc[nH]c1=O)C(C)C
InChIInChI=1S/C22H38N2O4/c1-17(2)16-22(5,18(3)4)20(26)28-15-11-9-7-6-8-10-14-24-19(25)12-13-23-21(24)27/h12-13,17-18H,6-11,14-16H2,1-5H3,(H,23,27)
InChIKeyCMEDJIIIBHYDQJ-UHFFFAOYSA-N
XLogP4.13
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125949
[6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126028
6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125933
6-(5-butoxy-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126165
6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125945
6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125745
[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126050
S-[6-(2,4-dioxo-1H-pyrimidin-3-yl)hexyl] 2-methylpropanethioate
CID 169034438
CID 174102272
CID 174102272
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492
6-(6-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-ethyl-2,4-dimethylpentanoate
CID 170126642
2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 123158747

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate (CID 170125867) is 8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)CC(C)(C(=O)OCCCCCCCCn1c(=O)cc[nH]c1=O)C(C)C.
What is the InChIKey of 8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is CMEDJIIIBHYDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O4/c1-17(2)16-22(5,18(3)4)20(26)28-15-11-9-7-6-8-10-14-24-19(25)12-13-23-21(24)27/h12-13,17-18H,6-11,14-16H2,1-5H3,(H,23,27).
What are the key properties of 8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate?
8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 394.56 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 170125867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).