[2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate

C22H21N3O5 — CID 162651279

IUPAC[2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1cn(C(=O)NCCCc2ccc(-c3ccccc3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21N3O5/c1-15(26)30-19-14-25(22(29)24-20(19)27)21(28)23-13-5-6-16-9-11-18(12-10-16)17-7-3-2-4-8-17/h2-4,7-12,14H,5-6,13H2,1H3,(H,23,28)(H,24,27,29)
InChIKeyIZFUVDFEDIGBQW-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.32
Rot. Bonds6

About [2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate

[2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate (PubChem CID 162651279) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate
PubChem CID162651279
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1cn(C(=O)NCCCc2ccc(-c3ccccc3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21N3O5/c1-15(26)30-19-14-25(22(29)24-20(19)27)21(28)23-13-5-6-16-9-11-18(12-10-16)17-7-3-2-4-8-17/h2-4,7-12,14H,5-6,13H2,1H3,(H,23,28)(H,24,27,29)
InChIKeyIZFUVDFEDIGBQW-UHFFFAOYSA-N
XLogP2.32
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.32
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-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate?
The IUPAC name of [2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate (CID 162651279) is [2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate.
What is the SMILES notation for [2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate?
The canonical SMILES for [2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate is CC(=O)Oc1cn(C(=O)NCCCc2ccc(-c3ccccc3)cc2)c(=O)[nH]c1=O.
What is the InChIKey of [2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate?
The InChIKey is IZFUVDFEDIGBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-15(26)30-19-14-25(22(29)24-20(19)27)21(28)23-13-5-6-16-9-11-18(12-10-16)17-7-3-2-4-8-17/h2-4,7-12,14H,5-6,13H2,1H3,(H,23,28)(H,24,27,29).
What are the key properties of [2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate?
[2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate has a molecular weight of 407.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dioxo-1-[3-(4-phenylphenyl)propylcarbamoyl]pyrimidin-5-yl] acetate is sourced from PubChem (CID 162651279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).