ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H24FN3O5 — CID 36738672

IUPACethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCO[C@H](c3ccc(F)cc3)C2)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C22H24FN3O5/c1-2-29-21(27)19-16(24-22(28)25-20(19)17-4-3-10-30-17)12-26-9-11-31-18(13-26)14-5-7-15(23)8-6-14/h3-8,10,18,20H,2,9,11-13H2,1H3,(H2,24,25,28)/t18-,20+/m0/s1
InChIKeyNJFLXUQZVZHYAB-AZUAARDMSA-N
MW429.45 g/mol
LogP2.66
Rot. Bonds6

About ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 36738672) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID36738672
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Nameethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCO[C@H](c3ccc(F)cc3)C2)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C22H24FN3O5/c1-2-29-21(27)19-16(24-22(28)25-20(19)17-4-3-10-30-17)12-26-9-11-31-18(13-26)14-5-7-15(23)8-6-14/h3-8,10,18,20H,2,9,11-13H2,1H3,(H2,24,25,28)/t18-,20+/m0/s1
InChIKeyNJFLXUQZVZHYAB-AZUAARDMSA-N
XLogP2.66
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-4-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690212
ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26569496
ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26569500
ethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92661155
ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 96538184
ethyl 4-(furan-2-yl)-6-[(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71855589
ethyl 6-[[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46571434
ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55402199
ethyl 6-[(3-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55396998
ethyl 6-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46607355
ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55542836
ethyl 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46829040

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 36738672) is ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCO[C@H](c3ccc(F)cc3)C2)NC(=O)N[C@@H]1c1ccco1.
What is the InChIKey of ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NJFLXUQZVZHYAB-AZUAARDMSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-2-29-21(27)19-16(24-22(28)25-20(19)17-4-3-10-30-17)12-26-9-11-31-18(13-26)14-5-7-15(23)8-6-14/h3-8,10,18,20H,2,9,11-13H2,1H3,(H2,24,25,28)/t18-,20+/m0/s1.
What are the key properties of ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 429.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 36738672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).