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

C26H28ClN2O3+ — CID 4522351

IUPAC2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
SMILESCCOc1ccc(C2=CC(c3cccc(OCC)c3O)[NH2+]C(c3ccc(Cl)cc3)N2)cc1
InChIInChI=1S/C26H27ClN2O3/c1-3-31-20-14-10-17(11-15-20)22-16-23(21-6-5-7-24(25(21)30)32-4-2)29-26(28-22)18-8-12-19(27)13-9-18/h5-16,23,26,28-30H,3-4H2,1-2H3/p+1
InChIKeyYHXAELVUCRREKM-UHFFFAOYSA-O
MW451.97 g/mol
LogP4.79
Rot. Bonds7

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

2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol (PubChem CID 4522351) has the molecular formula C26H28ClN2O3+ and a molecular weight of 451.97 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
PubChem CID4522351
Molecular FormulaC26H28ClN2O3+
Molecular Weight451.97 g/mol
Exact Mass451.18
IUPAC Name2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
SMILESCCOc1ccc(C2=CC(c3cccc(OCC)c3O)[NH2+]C(c3ccc(Cl)cc3)N2)cc1
InChIInChI=1S/C26H27ClN2O3/c1-3-31-20-14-10-17(11-15-20)22-16-23(21-6-5-7-24(25(21)30)32-4-2)29-26(28-22)18-8-12-19(27)13-9-18/h5-16,23,26,28-30H,3-4H2,1-2H3/p+1
InChIKeyYHXAELVUCRREKM-UHFFFAOYSA-O
XLogP4.79
TPSA67.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.97
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 3435687
2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 5012351
2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 5073305
2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 5058348
2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 5073453
2-[6-(4-chlorophenyl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
CID 3435694
2-[2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 20970343
2-[(2R,6S)-2-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 94485456
2-[(2S,6R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 94485987
2-[2-(2-chlorophenyl)-6-(4-ethylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
CID 3643481
2-[2-(3-bromo-4-fluorophenyl)-6-(4-ethylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
CID 4230358
2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 92697953

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
The IUPAC name of 2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol (CID 4522351) is 2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
The canonical SMILES for 2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol is CCOc1ccc(C2=CC(c3cccc(OCC)c3O)[NH2+]C(c3ccc(Cl)cc3)N2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
The InChIKey is YHXAELVUCRREKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27ClN2O3/c1-3-31-20-14-10-17(11-15-20)22-16-23(21-6-5-7-24(25(21)30)32-4-2)29-26(28-22)18-8-12-19(27)13-9-18/h5-16,23,26,28-30H,3-4H2,1-2H3/p+1.
What are the key properties of 2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol has a molecular weight of 451.97 g/mol, XLogP of 4.79, 7 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-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol is sourced from PubChem (CID 4522351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).