ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate

C22H24N4O3 — CID 22098248

IUPACethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CC=CN(CCC(=O)OCC)C3=O)cc2)cc1
InChIInChI=1S/C22H24N4O3/c1-2-29-20(27)12-15-25-13-3-14-26(22(25)28)19-10-8-17(9-11-19)16-4-6-18(7-5-16)21(23)24/h3-11,13H,2,12,14-15H2,1H3,(H3,23,24)
InChIKeyIXOCVWZRQXKRCQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.35
Rot. Bonds7

About ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate

ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate (PubChem CID 22098248) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate
PubChem CID22098248
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nameethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CC=CN(CCC(=O)OCC)C3=O)cc2)cc1
InChIInChI=1S/C22H24N4O3/c1-2-29-20(27)12-15-25-13-3-14-26(22(25)28)19-10-8-17(9-11-19)16-4-6-18(7-5-16)21(23)24/h3-11,13H,2,12,14-15H2,1H3,(H3,23,24)
InChIKeyIXOCVWZRQXKRCQ-UHFFFAOYSA-N
XLogP3.35
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate (CID 22098248) is ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate is [H]/N=C(\N)c1ccc(-c2ccc(N3CC=CN(CCC(=O)OCC)C3=O)cc2)cc1.
What is the InChIKey of ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate?
The InChIKey is IXOCVWZRQXKRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-2-29-20(27)12-15-25-13-3-14-26(22(25)28)19-10-8-17(9-11-19)16-4-6-18(7-5-16)21(23)24/h3-11,13H,2,12,14-15H2,1H3,(H3,23,24).
What are the key properties of ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate?
ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate has a molecular weight of 392.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate is sourced from PubChem (CID 22098248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).