[2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate

C23H23N3O5 — CID 162653332

IUPAC[2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1cn(C(=O)NCCCCc2ccc(-c3ccccc3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H23N3O5/c1-16(27)31-20-15-26(23(30)25-21(20)28)22(29)24-14-6-5-7-17-10-12-19(13-11-17)18-8-3-2-4-9-18/h2-4,8-13,15H,5-7,14H2,1H3,(H,24,29)(H,25,28,30)
InChIKeyOALICXLQJVIBIS-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.71
Rot. Bonds7

About [2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate

[2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate (PubChem CID 162653332) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate
PubChem CID162653332
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1cn(C(=O)NCCCCc2ccc(-c3ccccc3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H23N3O5/c1-16(27)31-20-15-26(23(30)25-21(20)28)22(29)24-14-6-5-7-17-10-12-19(13-11-17)18-8-3-2-4-9-18/h2-4,8-13,15H,5-7,14H2,1H3,(H,24,29)(H,25,28,30)
InChIKeyOALICXLQJVIBIS-UHFFFAOYSA-N
XLogP2.71
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
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 [2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate?
The IUPAC name of [2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate (CID 162653332) is [2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate.
What is the SMILES notation for [2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate?
The canonical SMILES for [2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate is CC(=O)Oc1cn(C(=O)NCCCCc2ccc(-c3ccccc3)cc2)c(=O)[nH]c1=O.
What is the InChIKey of [2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate?
The InChIKey is OALICXLQJVIBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-16(27)31-20-15-26(23(30)25-21(20)28)22(29)24-14-6-5-7-17-10-12-19(13-11-17)18-8-3-2-4-9-18/h2-4,8-13,15H,5-7,14H2,1H3,(H,24,29)(H,25,28,30).
What are the key properties of [2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate?
[2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate has a molecular weight of 421.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dioxo-1-[4-(4-phenylphenyl)butylcarbamoyl]pyrimidin-5-yl] acetate is sourced from PubChem (CID 162653332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).