(3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate

C28H24N4O5 — CID 91169260

IUPAC(3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC(=O)Nc1cccc(OCC2=NC(=O)NC(c3ccccc3)C2C(=O)OCc2cccc(C#N)c2)c1
InChIInChI=1S/C28H24N4O5/c1-18(33)30-22-11-6-12-23(14-22)36-17-24-25(26(32-28(35)31-24)21-9-3-2-4-10-21)27(34)37-16-20-8-5-7-19(13-20)15-29/h2-14,25-26H,16-17H2,1H3,(H,30,33)(H,32,35)
InChIKeyUZTAMBFVUBARIM-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.16
Rot. Bonds8

About (3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate

(3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91169260) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91169260
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name(3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC(=O)Nc1cccc(OCC2=NC(=O)NC(c3ccccc3)C2C(=O)OCc2cccc(C#N)c2)c1
InChIInChI=1S/C28H24N4O5/c1-18(33)30-22-11-6-12-23(14-22)36-17-24-25(26(32-28(35)31-24)21-9-3-2-4-10-21)27(34)37-16-20-8-5-7-19(13-20)15-29/h2-14,25-26H,16-17H2,1H3,(H,30,33)(H,32,35)
InChIKeyUZTAMBFVUBARIM-UHFFFAOYSA-N
XLogP4.16
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91169260) is (3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate is CC(=O)Nc1cccc(OCC2=NC(=O)NC(c3ccccc3)C2C(=O)OCc2cccc(C#N)c2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UZTAMBFVUBARIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-18(33)30-22-11-6-12-23(14-22)36-17-24-25(26(32-28(35)31-24)21-9-3-2-4-10-21)27(34)37-16-20-8-5-7-19(13-20)15-29/h2-14,25-26H,16-17H2,1H3,(H,30,33)(H,32,35).
What are the key properties of (3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
(3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 496.52 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91169260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).