ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C26H32N2O4 — CID 93158433

IUPACethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(C)cc2)N(C)C(=O)N[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H32N2O4/c1-7-31-24(29)22-21(16-32-20-14-8-17(2)9-15-20)28(6)25(30)27-23(22)18-10-12-19(13-11-18)26(3,4)5/h8-15,23H,7,16H2,1-6H3,(H,27,30)/t23-/m0/s1
InChIKeyRVOBVZFITYIPHX-QHCPKHFHSA-N
MW436.55 g/mol
LogP4.88
Rot. Bonds6

About ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93158433) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93158433
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Nameethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(C)cc2)N(C)C(=O)N[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H32N2O4/c1-7-31-24(29)22-21(16-32-20-14-8-17(2)9-15-20)28(6)25(30)27-23(22)18-10-12-19(13-11-18)26(3,4)5/h8-15,23H,7,16H2,1-6H3,(H,27,30)/t23-/m0/s1
InChIKeyRVOBVZFITYIPHX-QHCPKHFHSA-N
XLogP4.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(4-tert-butylphenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42835392
ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46149333
ethyl 4-[(4-methoxyphenoxy)methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42835342
ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42835362
ethyl (6R)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11922372
ethyl (6R)-4-[(2-fluorophenoxy)methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 11922368
ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002930
ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158236
ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98626006
ethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5205923
ethyl 6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(4-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002903
ethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158567

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93158433) is ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccc(C)cc2)N(C)C(=O)N[C@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RVOBVZFITYIPHX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-7-31-24(29)22-21(16-32-20-14-8-17(2)9-15-20)28(6)25(30)27-23(22)18-10-12-19(13-11-18)26(3,4)5/h8-15,23H,7,16H2,1-6H3,(H,27,30)/t23-/m0/s1.
What are the key properties of ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93158433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).