methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H24N2O6 — CID 40785169

IUPACmethyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(COc2ccc(C=O)cc2OC)NC(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C23H24N2O6/c1-13-5-6-14(2)16(9-13)21-20(22(27)30-4)17(24-23(28)25-21)12-31-18-8-7-15(11-26)10-19(18)29-3/h5-11,21H,12H2,1-4H3,(H2,24,25,28)/t21-/m0/s1
InChIKeyJHDYRECMUOTJIX-NRFANRHFSA-N
MW424.45 g/mol
LogP2.98
Rot. Bonds7

About methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40785169) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40785169
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Namemethyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(COc2ccc(C=O)cc2OC)NC(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C23H24N2O6/c1-13-5-6-14(2)16(9-13)21-20(22(27)30-4)17(24-23(28)25-21)12-31-18-8-7-15(11-26)10-19(18)29-3/h5-11,21H,12H2,1-4H3,(H2,24,25,28)/t21-/m0/s1
InChIKeyJHDYRECMUOTJIX-NRFANRHFSA-N
XLogP2.98
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2984646
methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7126399
methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9430081
methyl (4R)-4-(2,5-dimethylphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7234179
methyl 4-(2,5-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6484364
methyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2981624
[(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium
CID 9430110
methyl 6-(benzylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2980792
methyl (4R)-4-(2,5-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11943667
methyl (4S)-6-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40830300
methyl 6-butyl-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846284
methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29004874

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 40785169) is methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(COc2ccc(C=O)cc2OC)NC(=O)N[C@H]1c1cc(C)ccc1C.
What is the InChIKey of methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JHDYRECMUOTJIX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-13-5-6-14(2)16(9-13)21-20(22(27)30-4)17(24-23(28)25-21)12-31-18-8-7-15(11-26)10-19(18)29-3/h5-11,21H,12H2,1-4H3,(H2,24,25,28)/t21-/m0/s1.
What are the key properties of methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40785169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).