4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide

C31H36N4O5 — CID 24687474

IUPAC4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide
SMILESCC(=O)c1ccc(OCCCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C31H36N4O5/c1-22(36)25-14-16-26(17-15-25)40-20-8-13-27(37)34(19-18-23-9-4-2-5-10-23)28-29(32)35(31(39)33-30(28)38)21-24-11-6-3-7-12-24/h3,6-7,9,11-12,14-17H,2,4-5,8,10,13,18-21,32H2,1H3,(H,33,38,39)
InChIKeyMIBIXIVCKXLICM-UHFFFAOYSA-N
MW544.65 g/mol
LogP4.45
Rot. Bonds12

About 4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide

4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide (PubChem CID 24687474) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide
PubChem CID24687474
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Name4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide
SMILESCC(=O)c1ccc(OCCCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C31H36N4O5/c1-22(36)25-14-16-26(17-15-25)40-20-8-13-27(37)34(19-18-23-9-4-2-5-10-23)28-29(32)35(31(39)33-30(28)38)21-24-11-6-3-7-12-24/h3,6-7,9,11-12,14-17H,2,4-5,8,10,13,18-21,32H2,1H3,(H,33,38,39)
InChIKeyMIBIXIVCKXLICM-UHFFFAOYSA-N
XLogP4.45
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide?
The IUPAC name of 4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide (CID 24687474) is 4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide.
What is the SMILES notation for 4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide?
The canonical SMILES for 4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide is CC(=O)c1ccc(OCCCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide?
The InChIKey is MIBIXIVCKXLICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-22(36)25-14-16-26(17-15-25)40-20-8-13-27(37)34(19-18-23-9-4-2-5-10-23)28-29(32)35(31(39)33-30(28)38)21-24-11-6-3-7-12-24/h3,6-7,9,11-12,14-17H,2,4-5,8,10,13,18-21,32H2,1H3,(H,33,38,39).
What are the key properties of 4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide?
4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide has a molecular weight of 544.65 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]butanamide is sourced from PubChem (CID 24687474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).