3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine

C12H14N4 — CID 123347147

IUPAC3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine
SMILESCc1ncnc(Nc2cccc(N)c2)c1C
InChIInChI=1S/C12H14N4/c1-8-9(2)14-7-15-12(8)16-11-5-3-4-10(13)6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKeyIDDBBRWDGVFMTH-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.42
Rot. Bonds2

About 3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine

3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine (PubChem CID 123347147) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine
PubChem CID123347147
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine
SMILESCc1ncnc(Nc2cccc(N)c2)c1C
InChIInChI=1S/C12H14N4/c1-8-9(2)14-7-15-12(8)16-11-5-3-4-10(13)6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKeyIDDBBRWDGVFMTH-UHFFFAOYSA-N
XLogP2.42
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.42
H-Bond Donors ≤ 52
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 3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine (CID 123347147) is 3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine is Cc1ncnc(Nc2cccc(N)c2)c1C.
What is the InChIKey of 3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine?
The InChIKey is IDDBBRWDGVFMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-8-9(2)14-7-15-12(8)16-11-5-3-4-10(13)6-11/h3-7H,13H2,1-2H3,(H,14,15,16).
What are the key properties of 3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine?
3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine has a molecular weight of 214.27 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5,6-dimethylpyrimidin-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 123347147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).