2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H19FN2O4 — CID 7453476

IUPAC2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(F)cc2)NC(=O)N1
InChIInChI=1S/C20H19FN2O4/c1-13-17(19(24)27-12-11-26-16-5-3-2-4-6-16)18(23-20(25)22-13)14-7-9-15(21)10-8-14/h2-10,18H,11-12H2,1H3,(H2,22,23,25)/t18-/m0/s1
InChIKeyTZBVQJSTDDDFND-SFHVURJKSA-N
MW370.38 g/mol
LogP3.08
Rot. Bonds6

About 2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7453476) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7453476
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(F)cc2)NC(=O)N1
InChIInChI=1S/C20H19FN2O4/c1-13-17(19(24)27-12-11-26-16-5-3-2-4-6-16)18(23-20(25)22-13)14-7-9-15(21)10-8-14/h2-10,18H,11-12H2,1H3,(H2,22,23,25)/t18-/m0/s1
InChIKeyTZBVQJSTDDDFND-SFHVURJKSA-N
XLogP3.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenoxyethyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854936
2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7028692
2-phenoxyethyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102813
propyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855386
2-phenylethyl (4R)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7303824
2-methoxyethyl 4-[4-[4-[4-[5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]butoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235523
2-phenoxyethyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7125042
2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40782891
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
2-methoxyethyl (4S)-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073409
4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7219045
2-phenoxyethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103292

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7453476) is 2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(F)cc2)NC(=O)N1.
What is the InChIKey of 2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is TZBVQJSTDDDFND-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-13-17(19(24)27-12-11-26-16-5-3-2-4-6-16)18(23-20(25)22-13)14-7-9-15(21)10-8-14/h2-10,18H,11-12H2,1H3,(H2,22,23,25)/t18-/m0/s1.
What are the key properties of 2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7453476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).