3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline

C17H15N3 — CID 116898999

IUPAC3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline
SMILESCc1ccc(-c2ccnc(-c3cccc(N)c3)n2)cc1
InChIInChI=1S/C17H15N3/c1-12-5-7-13(8-6-12)16-9-10-19-17(20-16)14-3-2-4-15(18)11-14/h2-11H,18H2,1H3
InChIKeyPEIYLGXLZVDJHE-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.70
Rot. Bonds2

About 3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline

3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline (PubChem CID 116898999) has the molecular formula C17H15N3 and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline
PubChem CID116898999
Molecular FormulaC17H15N3
Molecular Weight261.33 g/mol
Exact Mass261.13
IUPAC Name3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline
SMILESCc1ccc(-c2ccnc(-c3cccc(N)c3)n2)cc1
InChIInChI=1S/C17H15N3/c1-12-5-7-13(8-6-12)16-9-10-19-17(20-16)14-3-2-4-15(18)11-14/h2-11H,18H2,1H3
InChIKeyPEIYLGXLZVDJHE-UHFFFAOYSA-N
XLogP3.70
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-aminophenyl)pyrimidin-2-amine
CID 55250731
3-[6-(4-methylphenyl)pyrazin-2-yl]aniline
CID 126474004
3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
CID 11580141
4-methyl-2-[3-(4-methylphenyl)phenyl]pyrimidine
CID 118345332
3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline
CID 63319315
3-[4-(4-methylphenyl)-1,3-oxazol-2-yl]aniline
CID 20971452
2,4-bis(4-phenylphenyl)pyrimidine
CID 138636531
2-[3-(4-methoxyphenyl)phenyl]-4-phenylpyrimidine
CID 102598819
2,4-diphenylpyrimidine;yttrium
CID 59738567
2-[3-(2-methoxy-4-pyridinyl)phenyl]-4-phenylpyrimidine
CID 134837723
2-phenyl-4-[3-[3-[4-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]pyrimidine
CID 178054234
4-(4-pyridin-4-ylpyrimidin-2-yl)aniline
CID 116899054

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline?
The IUPAC name of 3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline (CID 116898999) is 3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline.
What is the SMILES notation for 3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline?
The canonical SMILES for 3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline is Cc1ccc(-c2ccnc(-c3cccc(N)c3)n2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline?
The InChIKey is PEIYLGXLZVDJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3/c1-12-5-7-13(8-6-12)16-9-10-19-17(20-16)14-3-2-4-15(18)11-14/h2-11H,18H2,1H3.
What are the key properties of 3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline?
3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline has a molecular weight of 261.33 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline is sourced from PubChem (CID 116898999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).