1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

C18H26N6O — CID 56779752

IUPAC1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESCCc1nccn1C1CCCN(C(=O)CCCNc2ncccn2)C1
InChIInChI=1S/C18H26N6O/c1-2-16-19-11-13-24(16)15-6-4-12-23(14-15)17(25)7-3-8-20-18-21-9-5-10-22-18/h5,9-11,13,15H,2-4,6-8,12,14H2,1H3,(H,20,21,22)
InChIKeyUDEWCHFUKDDSRX-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.29
Rot. Bonds7

About 1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 56779752) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
PubChem CID56779752
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESCCc1nccn1C1CCCN(C(=O)CCCNc2ncccn2)C1
InChIInChI=1S/C18H26N6O/c1-2-16-19-11-13-24(16)15-6-4-12-23(14-15)17(25)7-3-8-20-18-21-9-5-10-22-18/h5,9-11,13,15H,2-4,6-8,12,14H2,1H3,(H,20,21,22)
InChIKeyUDEWCHFUKDDSRX-UHFFFAOYSA-N
XLogP2.29
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
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 1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The IUPAC name of 1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (CID 56779752) is 1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.
What is the SMILES notation for 1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The canonical SMILES for 1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is CCc1nccn1C1CCCN(C(=O)CCCNc2ncccn2)C1.
What is the InChIKey of 1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The InChIKey is UDEWCHFUKDDSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-2-16-19-11-13-24(16)15-6-4-12-23(14-15)17(25)7-3-8-20-18-21-9-5-10-22-18/h5,9-11,13,15H,2-4,6-8,12,14H2,1H3,(H,20,21,22).
What are the key properties of 1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 342.45 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 56779752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).