2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile

C12H17N5O — CID 63625920

IUPAC2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile
SMILESCn1ccnc(NC2CCN(CC#N)CC2)c1=O
InChIInChI=1S/C12H17N5O/c1-16-9-5-14-11(12(16)18)15-10-2-6-17(7-3-10)8-4-13/h5,9-10H,2-3,6-8H2,1H3,(H,14,15)
InChIKeyTWIAISMRSIJINR-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.18
Rot. Bonds3

About 2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile

2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile (PubChem CID 63625920) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile
PubChem CID63625920
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile
SMILESCn1ccnc(NC2CCN(CC#N)CC2)c1=O
InChIInChI=1S/C12H17N5O/c1-16-9-5-14-11(12(16)18)15-10-2-6-17(7-3-10)8-4-13/h5,9-10H,2-3,6-8H2,1H3,(H,14,15)
InChIKeyTWIAISMRSIJINR-UHFFFAOYSA-N
XLogP0.18
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile (CID 63625920) is 2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile is Cn1ccnc(NC2CCN(CC#N)CC2)c1=O.
What is the InChIKey of 2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile?
The InChIKey is TWIAISMRSIJINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-16-9-5-14-11(12(16)18)15-10-2-6-17(7-3-10)8-4-13/h5,9-10H,2-3,6-8H2,1H3,(H,14,15).
What are the key properties of 2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile?
2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile has a molecular weight of 247.30 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-3-oxopyrazin-2-yl)amino]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 63625920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).