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

C25H24N2O4 — CID 94485793

IUPACmethyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2N=C(c3cccc(OC)c3)C[C@@H](c3ccccc3O)N2)cc1
InChIInChI=1S/C25H24N2O4/c1-30-19-7-5-6-18(14-19)21-15-22(20-8-3-4-9-23(20)28)27-24(26-21)16-10-12-17(13-11-16)25(29)31-2/h3-14,22,24,27-28H,15H2,1-2H3/t22-,24-/m0/s1
InChIKeyNGGFYPRROHKQIF-UPVQGACJSA-N
MW416.48 g/mol
LogP4.41
Rot. Bonds5

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

methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate (PubChem CID 94485793) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
PubChem CID94485793
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Namemethyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2N=C(c3cccc(OC)c3)C[C@@H](c3ccccc3O)N2)cc1
InChIInChI=1S/C25H24N2O4/c1-30-19-7-5-6-18(14-19)21-15-22(20-8-3-4-9-23(20)28)27-24(26-21)16-10-12-17(13-11-16)25(29)31-2/h3-14,22,24,27-28H,15H2,1-2H3/t22-,24-/m0/s1
InChIKeyNGGFYPRROHKQIF-UPVQGACJSA-N
XLogP4.41
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
CID 6624604
methyl 4-[(2S,6S)-6-(3-ethoxy-2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
CID 94486062
4-bromo-2-[(2R,6S)-2-(4-bromophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 92698032
4-bromo-2-[(2R,6R)-4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485702
2-[(2R,6R)-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485500
2-[2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 15996987
2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485497
2-[(2R,6R)-4-(3-bromophenyl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485764
methyl 4-[(2R,6R)-6-(3-ethoxy-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
CID 92698255
2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94486289
4-bromo-2-[(2R,6R)-2-(3-fluorophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485904
4-bromo-2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94486339

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate (CID 94485793) is methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate is COC(=O)c1ccc([C@H]2N=C(c3cccc(OC)c3)C[C@@H](c3ccccc3O)N2)cc1.
What is the InChIKey of methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate?
The InChIKey is NGGFYPRROHKQIF-UPVQGACJSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-30-19-7-5-6-18(14-19)21-15-22(20-8-3-4-9-23(20)28)27-24(26-21)16-10-12-17(13-11-16)25(29)31-2/h3-14,22,24,27-28H,15H2,1-2H3/t22-,24-/m0/s1.
What are the key properties of methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate?
methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate has a molecular weight of 416.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate is sourced from PubChem (CID 94485793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).