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

C26H21ClF2N2O3 — CID 68849281

IUPAC(4-fluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1NC(CCc2cccc(Cl)c2)=C(C(=O)OCc2ccc(F)cc2)C(c2cccc(F)c2)N1
InChIInChI=1S/C26H21ClF2N2O3/c27-19-5-1-3-16(13-19)9-12-22-23(25(32)34-15-17-7-10-20(28)11-8-17)24(31-26(33)30-22)18-4-2-6-21(29)14-18/h1-8,10-11,13-14,24H,9,12,15H2,(H2,30,31,33)
InChIKeyLSUXNBFSZDLQNL-UHFFFAOYSA-N
MW482.91 g/mol
LogP5.60
Rot. Bonds7

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

(4-fluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 68849281) has the molecular formula C26H21ClF2N2O3 and a molecular weight of 482.91 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID68849281
Molecular FormulaC26H21ClF2N2O3
Molecular Weight482.91 g/mol
Exact Mass482.12
IUPAC Name(4-fluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1NC(CCc2cccc(Cl)c2)=C(C(=O)OCc2ccc(F)cc2)C(c2cccc(F)c2)N1
InChIInChI=1S/C26H21ClF2N2O3/c27-19-5-1-3-16(13-19)9-12-22-23(25(32)34-15-17-7-10-20(28)11-8-17)24(31-26(33)30-22)18-4-2-6-21(29)14-18/h1-8,10-11,13-14,24H,9,12,15H2,(H2,30,31,33)
InChIKeyLSUXNBFSZDLQNL-UHFFFAOYSA-N
XLogP5.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.91
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 68849281) is (4-fluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is O=C1NC(CCc2cccc(Cl)c2)=C(C(=O)OCc2ccc(F)cc2)C(c2cccc(F)c2)N1.
What is the InChIKey of (4-fluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LSUXNBFSZDLQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N2O3/c27-19-5-1-3-16(13-19)9-12-22-23(25(32)34-15-17-7-10-20(28)11-8-17)24(31-26(33)30-22)18-4-2-6-21(29)14-18/h1-8,10-11,13-14,24H,9,12,15H2,(H2,30,31,33).
What are the key properties of (4-fluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(4-fluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 482.91 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 68849281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).