2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile

C10H13N7 — CID 80655668

IUPAC2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile
SMILESCc1cc(NN)nc(CN(CC#N)CC#N)n1
InChIInChI=1S/C10H13N7/c1-8-6-9(16-13)15-10(14-8)7-17(4-2-11)5-3-12/h6H,4-5,7,13H2,1H3,(H,14,15,16)
InChIKeyZUCLLQCOPYOCSV-UHFFFAOYSA-N
MW231.26 g/mol
LogP-0.08
Rot. Bonds5

About 2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile

2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile (PubChem CID 80655668) has the molecular formula C10H13N7 and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile
PubChem CID80655668
Molecular FormulaC10H13N7
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile
SMILESCc1cc(NN)nc(CN(CC#N)CC#N)n1
InChIInChI=1S/C10H13N7/c1-8-6-9(16-13)15-10(14-8)7-17(4-2-11)5-3-12/h6H,4-5,7,13H2,1H3,(H,14,15,16)
InChIKeyZUCLLQCOPYOCSV-UHFFFAOYSA-N
XLogP-0.08
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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 2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile (CID 80655668) is 2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile is Cc1cc(NN)nc(CN(CC#N)CC#N)n1.
What is the InChIKey of 2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile?
The InChIKey is ZUCLLQCOPYOCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7/c1-8-6-9(16-13)15-10(14-8)7-17(4-2-11)5-3-12/h6H,4-5,7,13H2,1H3,(H,14,15,16).
What are the key properties of 2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile?
2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile has a molecular weight of 231.26 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]amino]acetonitrile is sourced from PubChem (CID 80655668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).