4-methoxy-3-(4-methylpyrimidin-2-yl)aniline

C12H13N3O — CID 82471257

IUPAC4-methoxy-3-(4-methylpyrimidin-2-yl)aniline
SMILESCOc1ccc(N)cc1-c1nccc(C)n1
InChIInChI=1S/C12H13N3O/c1-8-5-6-14-12(15-8)10-7-9(13)3-4-11(10)16-2/h3-7H,13H2,1-2H3
InChIKeySCHICTHVROUBOL-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.04
Rot. Bonds2

About 4-methoxy-3-(4-methylpyrimidin-2-yl)aniline

4-methoxy-3-(4-methylpyrimidin-2-yl)aniline (PubChem CID 82471257) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 4-methoxy-3-(4-methylpyrimidin-2-yl)aniline.

Molecular Properties

Compound Name4-methoxy-3-(4-methylpyrimidin-2-yl)aniline
PubChem CID82471257
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name4-methoxy-3-(4-methylpyrimidin-2-yl)aniline
SMILESCOc1ccc(N)cc1-c1nccc(C)n1
InChIInChI=1S/C12H13N3O/c1-8-5-6-14-12(15-8)10-7-9(13)3-4-11(10)16-2/h3-7H,13H2,1-2H3
InChIKeySCHICTHVROUBOL-UHFFFAOYSA-N
XLogP2.04
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(4-methylpyrimidin-2-yl)aniline?
The IUPAC name of 4-methoxy-3-(4-methylpyrimidin-2-yl)aniline (CID 82471257) is 4-methoxy-3-(4-methylpyrimidin-2-yl)aniline.
What is the SMILES notation for 4-methoxy-3-(4-methylpyrimidin-2-yl)aniline?
The canonical SMILES for 4-methoxy-3-(4-methylpyrimidin-2-yl)aniline is COc1ccc(N)cc1-c1nccc(C)n1.
What is the InChIKey of 4-methoxy-3-(4-methylpyrimidin-2-yl)aniline?
The InChIKey is SCHICTHVROUBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8-5-6-14-12(15-8)10-7-9(13)3-4-11(10)16-2/h3-7H,13H2,1-2H3.
What are the key properties of 4-methoxy-3-(4-methylpyrimidin-2-yl)aniline?
4-methoxy-3-(4-methylpyrimidin-2-yl)aniline has a molecular weight of 215.26 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(4-methylpyrimidin-2-yl)aniline is sourced from PubChem (CID 82471257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).