3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile

C15H18N6 — CID 80904964

IUPAC3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile
SMILESCC(C)c1c(NN)ncnc1N(C)c1cccc(C#N)c1
InChIInChI=1S/C15H18N6/c1-10(2)13-14(20-17)18-9-19-15(13)21(3)12-6-4-5-11(7-12)8-16/h4-7,9-10H,17H2,1-3H3,(H,18,19,20)
InChIKeyAGNHMURPKZCNDU-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.53
Rot. Bonds4

About 3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile

3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile (PubChem CID 80904964) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile
PubChem CID80904964
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile
SMILESCC(C)c1c(NN)ncnc1N(C)c1cccc(C#N)c1
InChIInChI=1S/C15H18N6/c1-10(2)13-14(20-17)18-9-19-15(13)21(3)12-6-4-5-11(7-12)8-16/h4-7,9-10H,17H2,1-3H3,(H,18,19,20)
InChIKeyAGNHMURPKZCNDU-UHFFFAOYSA-N
XLogP2.53
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile?
The IUPAC name of 3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile (CID 80904964) is 3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile.
What is the SMILES notation for 3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile?
The canonical SMILES for 3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile is CC(C)c1c(NN)ncnc1N(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile?
The InChIKey is AGNHMURPKZCNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6/c1-10(2)13-14(20-17)18-9-19-15(13)21(3)12-6-4-5-11(7-12)8-16/h4-7,9-10H,17H2,1-3H3,(H,18,19,20).
What are the key properties of 3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile?
3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile is sourced from PubChem (CID 80904964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).