6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate

C25H36N2O4 — CID 170125707

IUPAC6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C(=O)OCCCCCCn1cc(-c2ccccc2)c(=O)[nH]c1=O)C(C)C
InChIInChI=1S/C25H36N2O4/c1-18(2)16-21(19(3)4)24(29)31-15-11-6-5-10-14-27-17-22(23(28)26-25(27)30)20-12-8-7-9-13-20/h7-9,12-13,17-19,21H,5-6,10-11,14-16H2,1-4H3,(H,26,28,30)
InChIKeyHMLFVWXPYJMOPN-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.63
Rot. Bonds12

About 6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate

6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate (PubChem CID 170125707) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate
PubChem CID170125707
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C(=O)OCCCCCCn1cc(-c2ccccc2)c(=O)[nH]c1=O)C(C)C
InChIInChI=1S/C25H36N2O4/c1-18(2)16-21(19(3)4)24(29)31-15-11-6-5-10-14-27-17-22(23(28)26-25(27)30)20-12-8-7-9-13-20/h7-9,12-13,17-19,21H,5-6,10-11,14-16H2,1-4H3,(H,26,28,30)
InChIKeyHMLFVWXPYJMOPN-UHFFFAOYSA-N
XLogP4.63
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate?
The IUPAC name of 6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate (CID 170125707) is 6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate?
The canonical SMILES for 6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate is CC(C)CC(C(=O)OCCCCCCn1cc(-c2ccccc2)c(=O)[nH]c1=O)C(C)C.
What is the InChIKey of 6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate?
The InChIKey is HMLFVWXPYJMOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-18(2)16-21(19(3)4)24(29)31-15-11-6-5-10-14-27-17-22(23(28)26-25(27)30)20-12-8-7-9-13-20/h7-9,12-13,17-19,21H,5-6,10-11,14-16H2,1-4H3,(H,26,28,30).
What are the key properties of 6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate?
6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate has a molecular weight of 428.57 g/mol, XLogP of 4.63, 12 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-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 170125707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).