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

C27H24F2N2O4 — CID 68849426

IUPAC(3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(CCC2=C(C(=O)OCc3cccc(F)c3)C(c3ccc(F)cc3)NC(=O)N2)c1
InChIInChI=1S/C27H24F2N2O4/c1-34-22-7-3-4-17(15-22)8-13-23-24(26(32)35-16-18-5-2-6-21(29)14-18)25(31-27(33)30-23)19-9-11-20(28)12-10-19/h2-7,9-12,14-15,25H,8,13,16H2,1H3,(H2,30,31,33)
InChIKeyZVSINEAZDICZKT-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.96
Rot. Bonds8

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

(3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 68849426) has the molecular formula C27H24F2N2O4 and a molecular weight of 478.50 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID68849426
Molecular FormulaC27H24F2N2O4
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Name(3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(CCC2=C(C(=O)OCc3cccc(F)c3)C(c3ccc(F)cc3)NC(=O)N2)c1
InChIInChI=1S/C27H24F2N2O4/c1-34-22-7-3-4-17(15-22)8-13-23-24(26(32)35-16-18-5-2-6-21(29)14-18)25(31-27(33)30-23)19-9-11-20(28)12-10-19/h2-7,9-12,14-15,25H,8,13,16H2,1H3,(H2,30,31,33)
InChIKeyZVSINEAZDICZKT-UHFFFAOYSA-N
XLogP4.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68848711
(3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 143759999
(3,5-difluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68850007
(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 143760010
(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68851156
[3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68849331
(3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 89204368
benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 87599268
benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 154072619
(3-chlorophenyl)methyl 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68848623
(3-aminophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 89204445
ethyl (4R)-6-[(2-fluoro-4-methoxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41190193

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 68849426) is (3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(CCC2=C(C(=O)OCc3cccc(F)c3)C(c3ccc(F)cc3)NC(=O)N2)c1.
What is the InChIKey of (3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZVSINEAZDICZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O4/c1-34-22-7-3-4-17(15-22)8-13-23-24(26(32)35-16-18-5-2-6-21(29)14-18)25(31-27(33)30-23)19-9-11-20(28)12-10-19/h2-7,9-12,14-15,25H,8,13,16H2,1H3,(H2,30,31,33).
What are the key properties of (3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 68849426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).