2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol

C25H24ClN2O4+ — CID 5058348

IUPAC2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2C=C(c3ccc4c(c3)OCO4)NC(c3ccccc3Cl)[NH2+]2)c1O
InChIInChI=1S/C25H23ClN2O4/c1-2-30-22-9-5-7-17(24(22)29)20-13-19(15-10-11-21-23(12-15)32-14-31-21)27-25(28-20)16-6-3-4-8-18(16)26/h3-13,20,25,27-29H,2,14H2,1H3/p+1
InChIKeyXMEIMLIUEUQKKC-UHFFFAOYSA-O
MW451.93 g/mol
LogP4.12
Rot. Bonds5

About 2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol

2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol (PubChem CID 5058348) has the molecular formula C25H24ClN2O4+ and a molecular weight of 451.93 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
PubChem CID5058348
Molecular FormulaC25H24ClN2O4+
Molecular Weight451.93 g/mol
Exact Mass451.14
IUPAC Name2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2C=C(c3ccc4c(c3)OCO4)NC(c3ccccc3Cl)[NH2+]2)c1O
InChIInChI=1S/C25H23ClN2O4/c1-2-30-22-9-5-7-17(24(22)29)20-13-19(15-10-11-21-23(12-15)32-14-31-21)27-25(28-20)16-6-3-4-8-18(16)26/h3-13,20,25,27-29H,2,14H2,1H3/p+1
InChIKeyXMEIMLIUEUQKKC-UHFFFAOYSA-O
XLogP4.12
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.12
H-Bond Donors ≤ 53
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-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol (CID 5058348) is 2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol is CCOc1cccc(C2C=C(c3ccc4c(c3)OCO4)NC(c3ccccc3Cl)[NH2+]2)c1O.
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
The InChIKey is XMEIMLIUEUQKKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23ClN2O4/c1-2-30-22-9-5-7-17(24(22)29)20-13-19(15-10-11-21-23(12-15)32-14-31-21)27-25(28-20)16-6-3-4-8-18(16)26/h3-13,20,25,27-29H,2,14H2,1H3/p+1.
What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?
2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol has a molecular weight of 451.93 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol is sourced from PubChem (CID 5058348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).