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

C24H23Cl2N2O2+ — CID 3435687

IUPAC2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2C=C(c3ccc(Cl)cc3)NC(c3ccc(Cl)cc3)[NH2+]2)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/h3-14,21,24,27-29H,2H2,1H3/p+1
InChIKeyMXVIJZLSHIPIFP-UHFFFAOYSA-O
MW442.37 g/mol
LogP5.05
Rot. Bonds5

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

2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol (PubChem CID 3435687) has the molecular formula C24H23Cl2N2O2+ and a molecular weight of 442.37 g/mol. Its IUPAC name is 2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
PubChem CID3435687
Molecular FormulaC24H23Cl2N2O2+
Molecular Weight442.37 g/mol
Exact Mass441.11
IUPAC Name2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2C=C(c3ccc(Cl)cc3)NC(c3ccc(Cl)cc3)[NH2+]2)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/h3-14,21,24,27-29H,2H2,1H3/p+1
InChIKeyMXVIJZLSHIPIFP-UHFFFAOYSA-O
XLogP5.05
TPSA58.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.37
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 4522351
2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 5073305
2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 5012351
2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 5058348
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-[6-(4-bromophenyl)-2-(2-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
CID 3561269
2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 5073453

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
The IUPAC name of 2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol (CID 3435687) is 2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol.
What is the SMILES notation for 2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
The canonical SMILES for 2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol is CCOc1cccc(C2C=C(c3ccc(Cl)cc3)NC(c3ccc(Cl)cc3)[NH2+]2)c1O.
What is the InChIKey of 2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
The InChIKey is MXVIJZLSHIPIFP-UHFFFAOYSA-O. 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/h3-14,21,24,27-29H,2H2,1H3/p+1.
What are the key properties of 2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol has a molecular weight of 442.37 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol is sourced from PubChem (CID 3435687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).