2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol

C24H23ClN2O2 — CID 20970317

IUPAC2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
SMILESCOc1cccc(C2CC(c3ccc(Cl)cc3)=NC(c3ccc(C)cc3)N2)c1O
InChIInChI=1S/C24H23ClN2O2/c1-15-6-8-17(9-7-15)24-26-20(16-10-12-18(25)13-11-16)14-21(27-24)19-4-3-5-22(29-2)23(19)28/h3-13,21,24,27-28H,14H2,1-2H3
InChIKeyLQLDRLSXCPUIGT-UHFFFAOYSA-N
MW406.91 g/mol
LogP5.59
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol

2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol (PubChem CID 20970317) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
PubChem CID20970317
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
SMILESCOc1cccc(C2CC(c3ccc(Cl)cc3)=NC(c3ccc(C)cc3)N2)c1O
InChIInChI=1S/C24H23ClN2O2/c1-15-6-8-17(9-7-15)24-26-20(16-10-12-18(25)13-11-16)14-21(27-24)19-4-3-5-22(29-2)23(19)28/h3-13,21,24,27-28H,14H2,1-2H3
InChIKeyLQLDRLSXCPUIGT-UHFFFAOYSA-N
XLogP5.59
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.59
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-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol (CID 20970317) is 2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol is COc1cccc(C2CC(c3ccc(Cl)cc3)=NC(c3ccc(C)cc3)N2)c1O.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
The InChIKey is LQLDRLSXCPUIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c1-15-6-8-17(9-7-15)24-26-20(16-10-12-18(25)13-11-16)14-21(27-24)19-4-3-5-22(29-2)23(19)28/h3-13,21,24,27-28H,14H2,1-2H3.
What are the key properties of 2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol has a molecular weight of 406.91 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol is sourced from PubChem (CID 20970317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).