2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one

C23H26N6O — CID 19371588

IUPAC2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one
SMILESO=c1ccnc(NCCN2CCC(=C3c4ccccc4CCn4ccnc43)CC2)[nH]1
InChIInChI=1S/C23H26N6O/c30-20-5-9-25-23(27-20)26-10-15-28-12-6-18(7-13-28)21-19-4-2-1-3-17(19)8-14-29-16-11-24-22(21)29/h1-5,9,11,16H,6-8,10,12-15H2,(H2,25,26,27,30)
InChIKeyQFFXEJRJHWMXLQ-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.53
Rot. Bonds4

About 2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one

2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 19371588) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one
PubChem CID19371588
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one
SMILESO=c1ccnc(NCCN2CCC(=C3c4ccccc4CCn4ccnc43)CC2)[nH]1
InChIInChI=1S/C23H26N6O/c30-20-5-9-25-23(27-20)26-10-15-28-12-6-18(7-13-28)21-19-4-2-1-3-17(19)8-14-29-16-11-24-22(21)29/h1-5,9,11,16H,6-8,10,12-15H2,(H2,25,26,27,30)
InChIKeyQFFXEJRJHWMXLQ-UHFFFAOYSA-N
XLogP2.53
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one (CID 19371588) is 2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one is O=c1ccnc(NCCN2CCC(=C3c4ccccc4CCn4ccnc43)CC2)[nH]1.
What is the InChIKey of 2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is QFFXEJRJHWMXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c30-20-5-9-25-23(27-20)26-10-15-28-12-6-18(7-13-28)21-19-4-2-1-3-17(19)8-14-29-16-11-24-22(21)29/h1-5,9,11,16H,6-8,10,12-15H2,(H2,25,26,27,30).
What are the key properties of 2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one?
2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 402.50 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 19371588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).