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

C28H21FN4O3 — CID 90752119

IUPAC(3-cyanophenyl)methyl 4-[2-(2-cyanophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESN#Cc1cccc(COC(=O)C2C(CCc3ccccc3C#N)=NC(=O)NC2c2cccc(F)c2)c1
InChIInChI=1S/C28H21FN4O3/c29-23-10-4-9-21(14-23)26-25(27(34)36-17-19-6-3-5-18(13-19)15-30)24(32-28(35)33-26)12-11-20-7-1-2-8-22(20)16-31/h1-10,13-14,25-26H,11-12,17H2,(H,33,35)
InChIKeyHZRUYKYZJQLYFP-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.77
Rot. Bonds7

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

(3-cyanophenyl)methyl 4-[2-(2-cyanophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90752119) has the molecular formula C28H21FN4O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-[2-(2-cyanophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-[2-(2-cyanophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90752119
Molecular FormulaC28H21FN4O3
Molecular Weight480.50 g/mol
Exact Mass480.16
IUPAC Name(3-cyanophenyl)methyl 4-[2-(2-cyanophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESN#Cc1cccc(COC(=O)C2C(CCc3ccccc3C#N)=NC(=O)NC2c2cccc(F)c2)c1
InChIInChI=1S/C28H21FN4O3/c29-23-10-4-9-21(14-23)26-25(27(34)36-17-19-6-3-5-18(13-19)15-30)24(32-28(35)33-26)12-11-20-7-1-2-8-22(20)16-31/h1-10,13-14,25-26H,11-12,17H2,(H,33,35)
InChIKeyHZRUYKYZJQLYFP-UHFFFAOYSA-N
XLogP4.77
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 4-[2-(2-cyanophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 4-[2-(2-cyanophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90752119) is (3-cyanophenyl)methyl 4-[2-(2-cyanophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-[2-(2-cyanophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 4-[2-(2-cyanophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is N#Cc1cccc(COC(=O)C2C(CCc3ccccc3C#N)=NC(=O)NC2c2cccc(F)c2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 4-[2-(2-cyanophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HZRUYKYZJQLYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O3/c29-23-10-4-9-21(14-23)26-25(27(34)36-17-19-6-3-5-18(13-19)15-30)24(32-28(35)33-26)12-11-20-7-1-2-8-22(20)16-31/h1-10,13-14,25-26H,11-12,17H2,(H,33,35).
What are the key properties of (3-cyanophenyl)methyl 4-[2-(2-cyanophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
(3-cyanophenyl)methyl 4-[2-(2-cyanophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 480.50 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 4-[2-(2-cyanophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90752119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).