2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol

C25H26ClN2O3+ — CID 5012351

IUPAC2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2C=C(c3cccc(OC)c3)NC(c3ccc(Cl)cc3)[NH2+]2)c1O
InChIInChI=1S/C25H25ClN2O3/c1-3-31-23-9-5-8-20(24(23)29)22-15-21(17-6-4-7-19(14-17)30-2)27-25(28-22)16-10-12-18(26)13-11-16/h4-15,22,25,27-29H,3H2,1-2H3/p+1
InChIKeyZMBSQKPSQRTYOY-UHFFFAOYSA-O
MW437.95 g/mol
LogP4.40
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol

2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol (PubChem CID 5012351) has the molecular formula C25H26ClN2O3+ and a molecular weight of 437.95 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
PubChem CID5012351
Molecular FormulaC25H26ClN2O3+
Molecular Weight437.95 g/mol
Exact Mass437.16
IUPAC Name2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2C=C(c3cccc(OC)c3)NC(c3ccc(Cl)cc3)[NH2+]2)c1O
InChIInChI=1S/C25H25ClN2O3/c1-3-31-23-9-5-8-20(24(23)29)22-15-21(17-6-4-7-19(14-17)30-2)27-25(28-22)16-10-12-18(26)13-11-16/h4-15,22,25,27-29H,3H2,1-2H3/p+1
InChIKeyZMBSQKPSQRTYOY-UHFFFAOYSA-O
XLogP4.40
TPSA67.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
The IUPAC name of 2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol (CID 5012351) is 2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
The canonical SMILES for 2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol is CCOc1cccc(C2C=C(c3cccc(OC)c3)NC(c3ccc(Cl)cc3)[NH2+]2)c1O.
What is the InChIKey of 2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
The InChIKey is ZMBSQKPSQRTYOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25ClN2O3/c1-3-31-23-9-5-8-20(24(23)29)22-15-21(17-6-4-7-19(14-17)30-2)27-25(28-22)16-10-12-18(26)13-11-16/h4-15,22,25,27-29H,3H2,1-2H3/p+1.
What are the key properties of 2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol has a molecular weight of 437.95 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol is sourced from PubChem (CID 5012351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).