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

C27H25FN2O4 — CID 68848711

IUPAC(3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(CCC2=C(C(=O)OCc3cccc(F)c3)C(c3ccccc3)NC(=O)N2)c1
InChIInChI=1S/C27H25FN2O4/c1-33-22-12-6-7-18(16-22)13-14-23-24(26(31)34-17-19-8-5-11-21(28)15-19)25(30-27(32)29-23)20-9-3-2-4-10-20/h2-12,15-16,25H,13-14,17H2,1H3,(H2,29,30,32)
InChIKeyWAXSGWOMJMDSRJ-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.82
Rot. Bonds8

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

(3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 68848711) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID68848711
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Name(3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(CCC2=C(C(=O)OCc3cccc(F)c3)C(c3ccccc3)NC(=O)N2)c1
InChIInChI=1S/C27H25FN2O4/c1-33-22-12-6-7-18(16-22)13-14-23-24(26(31)34-17-19-8-5-11-21(28)15-19)25(30-27(32)29-23)20-9-3-2-4-10-20/h2-12,15-16,25H,13-14,17H2,1H3,(H2,29,30,32)
InChIKeyWAXSGWOMJMDSRJ-UHFFFAOYSA-N
XLogP4.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68849426
(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
benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 154072619
benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 87599268
(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
(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
ethyl (4R)-6-[(2-fluoro-4-methoxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41190193
(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

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 68848711) is (3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(CCC2=C(C(=O)OCc3cccc(F)c3)C(c3ccccc3)NC(=O)N2)c1.
What is the InChIKey of (3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WAXSGWOMJMDSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-33-22-12-6-7-18(16-22)13-14-23-24(26(31)34-17-19-8-5-11-21(28)15-19)25(30-27(32)29-23)20-9-3-2-4-10-20/h2-12,15-16,25H,13-14,17H2,1H3,(H2,29,30,32).
What are the key properties of (3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 68848711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).