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

C27H28N2O4 — CID 92698255

IUPACmethyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
SMILESCCOc1cccc([C@H]2CC(c3ccc(C)cc3)=N[C@H](c3ccc(C(=O)OC)cc3)N2)c1O
InChIInChI=1S/C27H28N2O4/c1-4-33-24-7-5-6-21(25(24)30)23-16-22(18-10-8-17(2)9-11-18)28-26(29-23)19-12-14-20(15-13-19)27(31)32-3/h5-15,23,26,29-30H,4,16H2,1-3H3/t23-,26+/m1/s1
InChIKeyHLBANRFJKYOHAE-BVAGGSTKSA-N
MW444.53 g/mol
LogP5.11
Rot. Bonds6

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

methyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate (PubChem CID 92698255) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
PubChem CID92698255
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Namemethyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
SMILESCCOc1cccc([C@H]2CC(c3ccc(C)cc3)=N[C@H](c3ccc(C(=O)OC)cc3)N2)c1O
InChIInChI=1S/C27H28N2O4/c1-4-33-24-7-5-6-21(25(24)30)23-16-22(18-10-8-17(2)9-11-18)28-26(29-23)19-12-14-20(15-13-19)27(31)32-3/h5-15,23,26,29-30H,4,16H2,1-3H3/t23-,26+/m1/s1
InChIKeyHLBANRFJKYOHAE-BVAGGSTKSA-N
XLogP5.11
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
CID 94486062
2-ethoxy-6-[(2R,6R)-4-(4-ethylphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94486102
2-[(2R,6S)-2-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 94485456
2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 94485520
2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 20970343
2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485474
2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 94486174
2-[(2S,6S)-2-(4-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 94485629
2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 94485552
2-[(2S,6R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 94485987
2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 20970363
2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 92698184

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate (CID 92698255) is methyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate is CCOc1cccc([C@H]2CC(c3ccc(C)cc3)=N[C@H](c3ccc(C(=O)OC)cc3)N2)c1O.
What is the InChIKey of methyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate?
The InChIKey is HLBANRFJKYOHAE-BVAGGSTKSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-4-33-24-7-5-6-21(25(24)30)23-16-22(18-10-8-17(2)9-11-18)28-26(29-23)19-12-14-20(15-13-19)27(31)32-3/h5-15,23,26,29-30H,4,16H2,1-3H3/t23-,26+/m1/s1.
What are the key properties of methyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate?
methyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate has a molecular weight of 444.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate is sourced from PubChem (CID 92698255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).