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

C22H23FN2O4 — CID 110845159

IUPACethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CC)NC(=O)NC1c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C22H23FN2O4/c1-3-18-19(21(26)28-4-2)20(25-22(27)24-18)15-6-5-7-17(12-15)29-13-14-8-10-16(23)11-9-14/h5-12,20H,3-4,13H2,1-2H3,(H2,24,25,27)
InChIKeyYQBIUWYLOBSMMO-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.99
Rot. Bonds7

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

ethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845159) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is ethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845159
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Nameethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CC)NC(=O)NC1c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C22H23FN2O4/c1-3-18-19(21(26)28-4-2)20(25-22(27)24-18)15-6-5-7-17(12-15)29-13-14-8-10-16(23)11-9-14/h5-12,20H,3-4,13H2,1-2H3,(H2,24,25,27)
InChIKeyYQBIUWYLOBSMMO-UHFFFAOYSA-N
XLogP3.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845948
propan-2-yl 4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847018
ethyl (4R)-6-[[2-(4-fluorophenyl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7759161
ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846734
2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1110660
ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7236725
ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118
ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184343
methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845973
ethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920841
ethyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846728
ethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41189470

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845159) is ethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CC)NC(=O)NC1c1cccc(OCc2ccc(F)cc2)c1.
What is the InChIKey of ethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YQBIUWYLOBSMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-3-18-19(21(26)28-4-2)20(25-22(27)24-18)15-6-5-7-17(12-15)29-13-14-8-10-16(23)11-9-14/h5-12,20H,3-4,13H2,1-2H3,(H2,24,25,27).
What are the key properties of ethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).