4-(4,6-dimethoxypyrimidin-2-yl)aniline

C12H13N3O2 — CID 2736212

IUPAC4-(4,6-dimethoxypyrimidin-2-yl)aniline
SMILESCOc1cc(OC)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C12H13N3O2/c1-16-10-7-11(17-2)15-12(14-10)8-3-5-9(13)6-4-8/h3-7H,13H2,1-2H3
InChIKeyQMGUXTLACGZGBE-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.74
Rot. Bonds3

About 4-(4,6-dimethoxypyrimidin-2-yl)aniline

4-(4,6-dimethoxypyrimidin-2-yl)aniline (PubChem CID 2736212) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(4,6-dimethoxypyrimidin-2-yl)aniline.

Molecular Properties

Compound Name4-(4,6-dimethoxypyrimidin-2-yl)aniline
PubChem CID2736212
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-(4,6-dimethoxypyrimidin-2-yl)aniline
SMILESCOc1cc(OC)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C12H13N3O2/c1-16-10-7-11(17-2)15-12(14-10)8-3-5-9(13)6-4-8/h3-7H,13H2,1-2H3
InChIKeyQMGUXTLACGZGBE-UHFFFAOYSA-N
XLogP1.74
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,6-dimethoxypyrimidin-2-yl)aniline?
The IUPAC name of 4-(4,6-dimethoxypyrimidin-2-yl)aniline (CID 2736212) is 4-(4,6-dimethoxypyrimidin-2-yl)aniline.
What is the SMILES notation for 4-(4,6-dimethoxypyrimidin-2-yl)aniline?
The canonical SMILES for 4-(4,6-dimethoxypyrimidin-2-yl)aniline is COc1cc(OC)nc(-c2ccc(N)cc2)n1.
What is the InChIKey of 4-(4,6-dimethoxypyrimidin-2-yl)aniline?
The InChIKey is QMGUXTLACGZGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-16-10-7-11(17-2)15-12(14-10)8-3-5-9(13)6-4-8/h3-7H,13H2,1-2H3.
What are the key properties of 4-(4,6-dimethoxypyrimidin-2-yl)aniline?
4-(4,6-dimethoxypyrimidin-2-yl)aniline has a molecular weight of 231.25 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethoxypyrimidin-2-yl)aniline is sourced from PubChem (CID 2736212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).