6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate

C21H33F3N2O4 — CID 170125949

IUPAC6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OCCCCCCn1c(=O)[nH]cc(C(F)(F)F)c1=O)C(C)C
InChIInChI=1S/C21H33F3N2O4/c1-14(2)12-20(5,15(3)4)18(28)30-11-9-7-6-8-10-26-17(27)16(21(22,23)24)13-25-19(26)29/h13-15H,6-12H2,1-5H3,(H,25,29)
InChIKeyFAXNXOJOQKXPCE-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.37
Rot. Bonds11

About 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate

6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 170125949) has the molecular formula C21H33F3N2O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID170125949
Molecular FormulaC21H33F3N2O4
Molecular Weight434.50 g/mol
Exact Mass434.24
IUPAC Name6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OCCCCCCn1c(=O)[nH]cc(C(F)(F)F)c1=O)C(C)C
InChIInChI=1S/C21H33F3N2O4/c1-14(2)12-20(5,15(3)4)18(28)30-11-9-7-6-8-10-26-17(27)16(21(22,23)24)13-25-19(26)29/h13-15H,6-12H2,1-5H3,(H,25,29)
InChIKeyFAXNXOJOQKXPCE-UHFFFAOYSA-N
XLogP4.37
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.37
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

8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125867
6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125933
6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125945
6-(5-butoxy-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126165
[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126050
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492
6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125745
[6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126028
6-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)hexyl 2-methylprop-2-enoate
CID 169034471
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
2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88580459

Frequently Asked Questions

What is the IUPAC name of 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate (CID 170125949) is 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)CC(C)(C(=O)OCCCCCCn1c(=O)[nH]cc(C(F)(F)F)c1=O)C(C)C.
What is the InChIKey of 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is FAXNXOJOQKXPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N2O4/c1-14(2)12-20(5,15(3)4)18(28)30-11-9-7-6-8-10-26-17(27)16(21(22,23)24)13-25-19(26)29/h13-15H,6-12H2,1-5H3,(H,25,29).
What are the key properties of 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?
6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 434.50 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 170125949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).