methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate

C27H28N2O5 — CID 94486062

IUPACmethyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
SMILESCCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@@H](c3ccc(C(=O)OC)cc3)N2)c1O
InChIInChI=1S/C27H28N2O5/c1-4-34-24-10-6-9-21(25(24)30)23-16-22(19-7-5-8-20(15-19)32-2)28-26(29-23)17-11-13-18(14-12-17)27(31)33-3/h5-15,23,26,29-30H,4,16H2,1-3H3/t23-,26+/m0/s1
InChIKeyKXUOCGXHWTUTEN-JYFHCDHNSA-N
MW460.53 g/mol
LogP4.81
Rot. Bonds7

About methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate

methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate (PubChem CID 94486062) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
PubChem CID94486062
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Namemethyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
SMILESCCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@@H](c3ccc(C(=O)OC)cc3)N2)c1O
InChIInChI=1S/C27H28N2O5/c1-4-34-24-10-6-9-21(25(24)30)23-16-22(19-7-5-8-20(15-19)32-2)28-26(29-23)17-11-13-18(14-12-17)27(31)33-3/h5-15,23,26,29-30H,4,16H2,1-3H3/t23-,26+/m0/s1
InChIKeyKXUOCGXHWTUTEN-JYFHCDHNSA-N
XLogP4.81
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
CID 92698255
methyl 4-[6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
CID 6624604
methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
CID 94485793
2-[2-(2-chlorophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 20970274
2-[(2S,6R)-2-(4-chloro-3-nitrophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 92698298
2-[(2R,6S)-2-(4-chloro-3-nitrophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 92698299
2-[(2R,6R)-4-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 94485760
2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 20970343
2-[(2R,6R)-2-(3-bromo-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 94486002
2-[2-(3-bromo-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 20970354
2-ethoxy-6-[(2R,6R)-4-(4-ethylphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94486102
2-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 20970403

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate (CID 94486062) is methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate is CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@@H](c3ccc(C(=O)OC)cc3)N2)c1O.
What is the InChIKey of methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate?
The InChIKey is KXUOCGXHWTUTEN-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-4-34-24-10-6-9-21(25(24)30)23-16-22(19-7-5-8-20(15-19)32-2)28-26(29-23)17-11-13-18(14-12-17)27(31)33-3/h5-15,23,26,29-30H,4,16H2,1-3H3/t23-,26+/m0/s1.
What are the key properties of methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate?
methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate has a molecular weight of 460.53 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate is sourced from PubChem (CID 94486062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).