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

C24H22Cl2N2O2 — CID 20970343

IUPAC2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2CC(c3ccc(Cl)cc3)=NC(c3ccc(Cl)cc3)N2)c1O
InChIInChI=1S/C24H22Cl2N2O2/c1-2-30-22-5-3-4-19(23(22)29)21-14-20(15-6-10-17(25)11-7-15)27-24(28-21)16-8-12-18(26)13-9-16/h3-13,21,24,28-29H,2,14H2,1H3
InChIKeyIQUBAFHBMQDCMU-UHFFFAOYSA-N
MW441.36 g/mol
LogP6.32
Rot. Bonds5

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

2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 20970343) has the molecular formula C24H22Cl2N2O2 and a molecular weight of 441.36 g/mol. Its IUPAC name is 2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
PubChem CID20970343
Molecular FormulaC24H22Cl2N2O2
Molecular Weight441.36 g/mol
Exact Mass440.11
IUPAC Name2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2CC(c3ccc(Cl)cc3)=NC(c3ccc(Cl)cc3)N2)c1O
InChIInChI=1S/C24H22Cl2N2O2/c1-2-30-22-5-3-4-19(23(22)29)21-14-20(15-6-10-17(25)11-7-15)27-24(28-21)16-8-12-18(26)13-9-16/h3-13,21,24,28-29H,2,14H2,1H3
InChIKeyIQUBAFHBMQDCMU-UHFFFAOYSA-N
XLogP6.32
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.36
LogP ≤ 56.32
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-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The IUPAC name of 2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 20970343) is 2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.
What is the SMILES notation for 2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The canonical SMILES for 2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1cccc(C2CC(c3ccc(Cl)cc3)=NC(c3ccc(Cl)cc3)N2)c1O.
What is the InChIKey of 2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The InChIKey is IQUBAFHBMQDCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O2/c1-2-30-22-5-3-4-19(23(22)29)21-14-20(15-6-10-17(25)11-7-15)27-24(28-21)16-8-12-18(26)13-9-16/h3-13,21,24,28-29H,2,14H2,1H3.
What are the key properties of 2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 441.36 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 20970343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).