2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

C25H25ClN2O3 — CID 15993098

IUPAC2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2CC(c3ccc(Cl)cc3)=NC(c3ccccc3OC)N2)c1O
InChIInChI=1S/C25H25ClN2O3/c1-3-31-23-10-6-8-18(24(23)29)21-15-20(16-11-13-17(26)14-12-16)27-25(28-21)19-7-4-5-9-22(19)30-2/h4-14,21,25,28-29H,3,15H2,1-2H3
InChIKeyVKGASSBBCQJPBJ-UHFFFAOYSA-N
MW436.94 g/mol
LogP5.68
Rot. Bonds6

About 2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 15993098) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
PubChem CID15993098
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2CC(c3ccc(Cl)cc3)=NC(c3ccccc3OC)N2)c1O
InChIInChI=1S/C25H25ClN2O3/c1-3-31-23-10-6-8-18(24(23)29)21-15-20(16-11-13-17(26)14-12-16)27-25(28-21)19-7-4-5-9-22(19)30-2/h4-14,21,25,28-29H,3,15H2,1-2H3
InChIKeyVKGASSBBCQJPBJ-UHFFFAOYSA-N
XLogP5.68
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 15993098) is 2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1cccc(C2CC(c3ccc(Cl)cc3)=NC(c3ccccc3OC)N2)c1O.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The InChIKey is VKGASSBBCQJPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c1-3-31-23-10-6-8-18(24(23)29)21-15-20(16-11-13-17(26)14-12-16)27-25(28-21)19-7-4-5-9-22(19)30-2/h4-14,21,25,28-29H,3,15H2,1-2H3.
What are the key properties of 2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 436.94 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 15993098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).