4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline

C24H21N3 — CID 144595905

IUPAC4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline
SMILESCc1cccc(-c2cc(-c3ccc(N)cc3)nc(C3=CC=CC=CC3)n2)c1
InChIInChI=1S/C24H21N3/c1-17-7-6-10-20(15-17)23-16-22(18-11-13-21(25)14-12-18)26-24(27-23)19-8-4-2-3-5-9-19/h2-8,10-16H,9,25H2,1H3
InChIKeyMQLQZMXGDJUZFA-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.60
Rot. Bonds3

About 4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline

4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline (PubChem CID 144595905) has the molecular formula C24H21N3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline.

Molecular Properties

Compound Name4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline
PubChem CID144595905
Molecular FormulaC24H21N3
Molecular Weight351.45 g/mol
Exact Mass351.17
IUPAC Name4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline
SMILESCc1cccc(-c2cc(-c3ccc(N)cc3)nc(C3=CC=CC=CC3)n2)c1
InChIInChI=1S/C24H21N3/c1-17-7-6-10-20(15-17)23-16-22(18-11-13-21(25)14-12-18)26-24(27-23)19-8-4-2-3-5-9-19/h2-8,10-16H,9,25H2,1H3
InChIKeyMQLQZMXGDJUZFA-UHFFFAOYSA-N
XLogP5.60
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-bis(3-methylphenyl)pyrimidin-2-amine
CID 75360131
ethane;4-(3-methylphenyl)-2,6-diphenylpyrimidine
CID 144569166
2-(4-methylphenyl)-4,6-diphenylpyrimidine;2-(3-methylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(4-methylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(4-methylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 162112872
1,1'-biphenyl;1-cyclopenta-1,3-dien-1-yl-3-methylbenzene
CID 174397877
2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine
CID 130392379
1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine
CID 142885103
4-(4,6-diphenylpyrimidin-2-yl)aniline
CID 629613
4-[2-(4-aminophenyl)-6-phenylpyrimidin-4-yl]aniline
CID 630837
2-[3-(3-methylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 121315996
2-(3-methylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 171058363
[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazine
CID 23649130
4-[3-(3,5-dimethylphenyl)phenyl]-2-[3-[3-(3,5-dimethylphenyl)phenyl]phenyl]-6-phenylpyrimidine
CID 59552862

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline?
The IUPAC name of 4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline (CID 144595905) is 4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline.
What is the SMILES notation for 4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline?
The canonical SMILES for 4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline is Cc1cccc(-c2cc(-c3ccc(N)cc3)nc(C3=CC=CC=CC3)n2)c1.
What is the InChIKey of 4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline?
The InChIKey is MQLQZMXGDJUZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3/c1-17-7-6-10-20(15-17)23-16-22(18-11-13-21(25)14-12-18)26-24(27-23)19-8-4-2-3-5-9-19/h2-8,10-16H,9,25H2,1H3.
What are the key properties of 4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline?
4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline has a molecular weight of 351.45 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline is sourced from PubChem (CID 144595905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).