3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile

C14H16N6 — CID 80918950

IUPAC3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
SMILESCc1nc(NN)cc(N(C)Cc2cccc(C#N)c2)n1
InChIInChI=1S/C14H16N6/c1-10-17-13(19-16)7-14(18-10)20(2)9-12-5-3-4-11(6-12)8-15/h3-7H,9,16H2,1-2H3,(H,17,18,19)
InChIKeyURPJMDHTWVRRDH-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.58
Rot. Bonds4

About 3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile

3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile (PubChem CID 80918950) has the molecular formula C14H16N6 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
PubChem CID80918950
Molecular FormulaC14H16N6
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC Name3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
SMILESCc1nc(NN)cc(N(C)Cc2cccc(C#N)c2)n1
InChIInChI=1S/C14H16N6/c1-10-17-13(19-16)7-14(18-10)20(2)9-12-5-3-4-11(6-12)8-15/h3-7H,9,16H2,1-2H3,(H,17,18,19)
InChIKeyURPJMDHTWVRRDH-UHFFFAOYSA-N
XLogP1.58
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.58
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-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile (CID 80918950) is 3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile is Cc1nc(NN)cc(N(C)Cc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile?
The InChIKey is URPJMDHTWVRRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6/c1-10-17-13(19-16)7-14(18-10)20(2)9-12-5-3-4-11(6-12)8-15/h3-7H,9,16H2,1-2H3,(H,17,18,19).
What are the key properties of 3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile?
3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile has a molecular weight of 268.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile is sourced from PubChem (CID 80918950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).