5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine

C7H9N5 — CID 123911501

IUPAC5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine
SMILES[C-]#[N+]c1c(NC)ncnc1NC
InChIInChI=1S/C7H9N5/c1-8-5-6(9-2)11-4-12-7(5)10-3/h4H,2-3H3,(H2,9,10,11,12)
InChIKeyBUNCJUMYELTENX-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.11
Rot. Bonds2

About 5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine

5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine (PubChem CID 123911501) has the molecular formula C7H9N5 and a molecular weight of 163.18 g/mol. Its IUPAC name is 5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine
PubChem CID123911501
Molecular FormulaC7H9N5
Molecular Weight163.18 g/mol
Exact Mass163.09
IUPAC Name5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine
SMILES[C-]#[N+]c1c(NC)ncnc1NC
InChIInChI=1S/C7H9N5/c1-8-5-6(9-2)11-4-12-7(5)10-3/h4H,2-3H3,(H2,9,10,11,12)
InChIKeyBUNCJUMYELTENX-UHFFFAOYSA-N
XLogP1.11
TPSA54.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine (CID 123911501) is 5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine is [C-]#[N+]c1c(NC)ncnc1NC.
What is the InChIKey of 5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine?
The InChIKey is BUNCJUMYELTENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5/c1-8-5-6(9-2)11-4-12-7(5)10-3/h4H,2-3H3,(H2,9,10,11,12).
What are the key properties of 5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine?
5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine has a molecular weight of 163.18 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 123911501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).