2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol

C24H22Cl2N2O3 — CID 20970321

IUPAC2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
SMILESCOc1ccc(C2=NC(c3ccc(Cl)cc3Cl)NC(c3cccc(OC)c3O)C2)cc1
InChIInChI=1S/C24H22Cl2N2O3/c1-30-16-9-6-14(7-10-16)20-13-21(18-4-3-5-22(31-2)23(18)29)28-24(27-20)17-11-8-15(25)12-19(17)26/h3-12,21,24,28-29H,13H2,1-2H3
InChIKeyCCKWOVPSNGJAMT-UHFFFAOYSA-N
MW457.36 g/mol
LogP5.94
Rot. Bonds5

About 2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol

2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol (PubChem CID 20970321) has the molecular formula C24H22Cl2N2O3 and a molecular weight of 457.36 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
PubChem CID20970321
Molecular FormulaC24H22Cl2N2O3
Molecular Weight457.36 g/mol
Exact Mass456.10
IUPAC Name2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
SMILESCOc1ccc(C2=NC(c3ccc(Cl)cc3Cl)NC(c3cccc(OC)c3O)C2)cc1
InChIInChI=1S/C24H22Cl2N2O3/c1-30-16-9-6-14(7-10-16)20-13-21(18-4-3-5-22(31-2)23(18)29)28-24(27-20)17-11-8-15(25)12-19(17)26/h3-12,21,24,28-29H,13H2,1-2H3
InChIKeyCCKWOVPSNGJAMT-UHFFFAOYSA-N
XLogP5.94
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.94
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-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol (CID 20970321) is 2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol is COc1ccc(C2=NC(c3ccc(Cl)cc3Cl)NC(c3cccc(OC)c3O)C2)cc1.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
The InChIKey is CCKWOVPSNGJAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O3/c1-30-16-9-6-14(7-10-16)20-13-21(18-4-3-5-22(31-2)23(18)29)28-24(27-20)17-11-8-15(25)12-19(17)26/h3-12,21,24,28-29H,13H2,1-2H3.
What are the key properties of 2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol has a molecular weight of 457.36 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol is sourced from PubChem (CID 20970321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).