2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium

C29H29N4O2+ — CID 140936876

IUPAC2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium
SMILESC=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)Oc2ccc(CC[NH3+])cc2)cc1
InChIInChI=1S/C29H28N4O2/c1-3-7-26-20(2)31-27(22-8-5-4-6-9-22)33-28(26)32-24-14-12-23(13-15-24)29(34)35-25-16-10-21(11-17-25)18-19-30/h3-6,8-17H,1,7,18-19,30H2,2H3,(H,31,32,33)/p+1
InChIKeyUNZLPXACEQLOAC-UHFFFAOYSA-O
MW465.58 g/mol
LogP4.93
Rot. Bonds9

About 2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium

2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium (PubChem CID 140936876) has the molecular formula C29H29N4O2+ and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium.

Molecular Properties

Compound Name2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium
PubChem CID140936876
Molecular FormulaC29H29N4O2+
Molecular Weight465.58 g/mol
Exact Mass465.23
IUPAC Name2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium
SMILESC=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)Oc2ccc(CC[NH3+])cc2)cc1
InChIInChI=1S/C29H28N4O2/c1-3-7-26-20(2)31-27(22-8-5-4-6-9-22)33-28(26)32-24-14-12-23(13-15-24)29(34)35-25-16-10-21(11-17-25)18-19-30/h3-6,8-17H,1,7,18-19,30H2,2H3,(H,31,32,33)/p+1
InChIKeyUNZLPXACEQLOAC-UHFFFAOYSA-O
XLogP4.93
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium?
The IUPAC name of 2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium (CID 140936876) is 2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium.
What is the SMILES notation for 2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium?
The canonical SMILES for 2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium is C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)Oc2ccc(CC[NH3+])cc2)cc1.
What is the InChIKey of 2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium?
The InChIKey is UNZLPXACEQLOAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28N4O2/c1-3-7-26-20(2)31-27(22-8-5-4-6-9-22)33-28(26)32-24-14-12-23(13-15-24)29(34)35-25-16-10-21(11-17-25)18-19-30/h3-6,8-17H,1,7,18-19,30H2,2H3,(H,31,32,33)/p+1.
What are the key properties of 2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium?
2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium has a molecular weight of 465.58 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]ethylazanium is sourced from PubChem (CID 140936876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).