6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one

C21H24N4O3 — CID 14809101

IUPAC6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one
SMILESO=c1ccoc2ccc(OCCCCN3CCN(c4ncccn4)CC3)cc12
InChIInChI=1S/C21H24N4O3/c26-19-6-15-28-20-5-4-17(16-18(19)20)27-14-2-1-9-24-10-12-25(13-11-24)21-22-7-3-8-23-21/h3-8,15-16H,1-2,9-14H2
InChIKeyIEXFIAQAMBALMB-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.56
Rot. Bonds7

About 6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one

6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one (PubChem CID 14809101) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one.

Molecular Properties

Compound Name6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one
PubChem CID14809101
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one
SMILESO=c1ccoc2ccc(OCCCCN3CCN(c4ncccn4)CC3)cc12
InChIInChI=1S/C21H24N4O3/c26-19-6-15-28-20-5-4-17(16-18(19)20)27-14-2-1-9-24-10-12-25(13-11-24)21-22-7-3-8-23-21/h3-8,15-16H,1-2,9-14H2
InChIKeyIEXFIAQAMBALMB-UHFFFAOYSA-N
XLogP2.56
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Sun 8399
CID 131339
1-[3-(2-Pyrimidinyloxy)phenyl]-1-ethanone
CID 2764392
3-Methoxyphenyl 4-pyrimidin-2-ylpiperazinyl ketone
CID 3238602
6-(6-Piperidin-1-yl-hexyloxy)-2-pyridin-3-yl-chromen-4-one
CID 14983049
6-(6-Piperidin-1-yl-hexyloxy)-2-pyridin-4-yl-chromen-4-one
CID 14983050
3-Chloro-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18327916
3-Methyl-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328103
4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328121
2-Methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
CID 135339834
[2-[(2-Bromophenyl)methoxy]phenyl]-[4-(2-pyrimidinyl)-1-piperazinyl]methanone
CID 2481623
[3-(Difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2999574
(4-Phenylmethoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9243420

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one?
The IUPAC name of 6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one (CID 14809101) is 6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one.
What is the SMILES notation for 6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one?
The canonical SMILES for 6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one is O=c1ccoc2ccc(OCCCCN3CCN(c4ncccn4)CC3)cc12.
What is the InChIKey of 6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one?
The InChIKey is IEXFIAQAMBALMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-19-6-15-28-20-5-4-17(16-18(19)20)27-14-2-1-9-24-10-12-25(13-11-24)21-22-7-3-8-23-21/h3-8,15-16H,1-2,9-14H2.
What are the key properties of 6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one?
6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one has a molecular weight of 380.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one is sourced from PubChem (CID 14809101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).