6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate

C27H40N2O5 — CID 170125745

IUPAC6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCOc1ccc(-c2cn(CCCCCCOC(=O)C(C)(CC(C)C)C(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C27H40N2O5/c1-19(2)17-27(5,20(3)4)25(31)34-16-10-8-7-9-15-29-18-23(24(30)28-26(29)32)21-11-13-22(33-6)14-12-21/h11-14,18-20H,7-10,15-17H2,1-6H3,(H,28,30,32)
InChIKeyZROZVVWZBARFEE-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.02
Rot. Bonds13

About 6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate

6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 170125745) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is 6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID170125745
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Name6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCOc1ccc(-c2cn(CCCCCCOC(=O)C(C)(CC(C)C)C(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C27H40N2O5/c1-19(2)17-27(5,20(3)4)25(31)34-16-10-8-7-9-15-29-18-23(24(30)28-26(29)32)21-11-13-22(33-6)14-12-21/h11-14,18-20H,7-10,15-17H2,1-6H3,(H,28,30,32)
InChIKeyZROZVVWZBARFEE-UHFFFAOYSA-N
XLogP5.02
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate (CID 170125745) is 6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate is COc1ccc(-c2cn(CCCCCCOC(=O)C(C)(CC(C)C)C(C)C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is ZROZVVWZBARFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-19(2)17-27(5,20(3)4)25(31)34-16-10-8-7-9-15-29-18-23(24(30)28-26(29)32)21-11-13-22(33-6)14-12-21/h11-14,18-20H,7-10,15-17H2,1-6H3,(H,28,30,32).
What are the key properties of 6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?
6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 472.63 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 170125745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).