2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

C28H32N2O2 — CID 20970363

IUPAC2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2CC(c3ccc(CC)cc3)=NC(c3ccc(C)cc3C)N2)c1O
InChIInChI=1S/C28H32N2O2/c1-5-20-11-13-21(14-12-20)24-17-25(23-8-7-9-26(27(23)31)32-6-2)30-28(29-24)22-15-10-18(3)16-19(22)4/h7-16,25,28,30-31H,5-6,17H2,1-4H3
InChIKeyMGAMIBGLZMRTJA-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.19
Rot. Bonds6

About 2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 20970363) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
PubChem CID20970363
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2CC(c3ccc(CC)cc3)=NC(c3ccc(C)cc3C)N2)c1O
InChIInChI=1S/C28H32N2O2/c1-5-20-11-13-21(14-12-20)24-17-25(23-8-7-9-26(27(23)31)32-6-2)30-28(29-24)22-15-10-18(3)16-19(22)4/h7-16,25,28,30-31H,5-6,17H2,1-4H3
InChIKeyMGAMIBGLZMRTJA-UHFFFAOYSA-N
XLogP6.19
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 20970363) is 2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1cccc(C2CC(c3ccc(CC)cc3)=NC(c3ccc(C)cc3C)N2)c1O.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The InChIKey is MGAMIBGLZMRTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-5-20-11-13-21(14-12-20)24-17-25(23-8-7-9-26(27(23)31)32-6-2)30-28(29-24)22-15-10-18(3)16-19(22)4/h7-16,25,28,30-31H,5-6,17H2,1-4H3.
What are the key properties of 2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 428.58 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 20970363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).