(4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C22H30N4O3 — CID 55329457

IUPAC(4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCCCCCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C22H30N4O3/c1-3-4-5-6-16-29-19-9-8-18(17-20(19)28-2)21(27)25-12-14-26(15-13-25)22-23-10-7-11-24-22/h7-11,17H,3-6,12-16H2,1-2H3
InChIKeyBBOJRLRKKFHIJE-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.41
Rot. Bonds9

About (4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 55329457) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID55329457
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCCCCCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C22H30N4O3/c1-3-4-5-6-16-29-19-9-8-18(17-20(19)28-2)21(27)25-12-14-26(15-13-25)22-23-10-7-11-24-22/h7-11,17H,3-6,12-16H2,1-2H3
InChIKeyBBOJRLRKKFHIJE-UHFFFAOYSA-N
XLogP3.41
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55578396
(4-butoxy-3-methoxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112766369
1-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496456
(4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 78781387
(4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56544785
(4-butoxy-3-ethoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 112759903
1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45426979
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-(4-hexoxy-3-methoxyphenyl)methanone
CID 55601246
[4-(3-chlorophenyl)piperazin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9146603
(2,2-dimethylmorpholin-4-yl)-(4-hexoxy-3-methoxyphenyl)methanone
CID 55657290
(4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 55885059
(2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone
CID 55748083

Frequently Asked Questions

What is the IUPAC name of (4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 55329457) is (4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CCCCCCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1OC.
What is the InChIKey of (4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BBOJRLRKKFHIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-4-5-6-16-29-19-9-8-18(17-20(19)28-2)21(27)25-12-14-26(15-13-25)22-23-10-7-11-24-22/h7-11,17H,3-6,12-16H2,1-2H3.
What are the key properties of (4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 398.51 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 55329457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).