(2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile

C13H18N6O — CID 11747757

IUPAC(2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCNc1ncccn1
InChIInChI=1S/C13H18N6O/c14-9-11-3-1-8-19(11)12(20)10-15-6-7-18-13-16-4-2-5-17-13/h2,4-5,11,15H,1,3,6-8,10H2,(H,16,17,18)/t11-/m0/s1
InChIKeyLJBQUJMXBVBYIE-NSHDSACASA-N
MW274.33 g/mol
LogP-0.01
Rot. Bonds6

About (2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11747757) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is (2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11747757
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name(2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCNc1ncccn1
InChIInChI=1S/C13H18N6O/c14-9-11-3-1-8-19(11)12(20)10-15-6-7-18-13-16-4-2-5-17-13/h2,4-5,11,15H,1,3,6-8,10H2,(H,16,17,18)/t11-/m0/s1
InChIKeyLJBQUJMXBVBYIE-NSHDSACASA-N
XLogP-0.01
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile (CID 11747757) is (2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCCNc1ncccn1.
What is the InChIKey of (2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is LJBQUJMXBVBYIE-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N6O/c14-9-11-3-1-8-19(11)12(20)10-15-6-7-18-13-16-4-2-5-17-13/h2,4-5,11,15H,1,3,6-8,10H2,(H,16,17,18)/t11-/m0/s1.
What are the key properties of (2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 274.33 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(pyrimidin-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11747757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).