3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile

C12H20N6 — CID 80655565

IUPAC3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile
SMILESCc1cc(NN)nc(CN(CCC#N)C(C)C)n1
InChIInChI=1S/C12H20N6/c1-9(2)18(6-4-5-13)8-12-15-10(3)7-11(16-12)17-14/h7,9H,4,6,8,14H2,1-3H3,(H,15,16,17)
InChIKeySWJWLYOAVBFWMP-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.19
Rot. Bonds6

About 3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile

3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile (PubChem CID 80655565) has the molecular formula C12H20N6 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile
PubChem CID80655565
Molecular FormulaC12H20N6
Molecular Weight248.33 g/mol
Exact Mass248.17
IUPAC Name3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile
SMILESCc1cc(NN)nc(CN(CCC#N)C(C)C)n1
InChIInChI=1S/C12H20N6/c1-9(2)18(6-4-5-13)8-12-15-10(3)7-11(16-12)17-14/h7,9H,4,6,8,14H2,1-3H3,(H,15,16,17)
InChIKeySWJWLYOAVBFWMP-UHFFFAOYSA-N
XLogP1.19
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.19
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-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile (CID 80655565) is 3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile is Cc1cc(NN)nc(CN(CCC#N)C(C)C)n1.
What is the InChIKey of 3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile?
The InChIKey is SWJWLYOAVBFWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6/c1-9(2)18(6-4-5-13)8-12-15-10(3)7-11(16-12)17-14/h7,9H,4,6,8,14H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile?
3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile has a molecular weight of 248.33 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 80655565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).