3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C18H23N5O2 — CID 109030451

IUPAC3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCOc1ccc(NCCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C18H23N5O2/c1-25-16-5-3-15(4-6-16)19-10-7-17(24)22-11-13-23(14-12-22)18-20-8-2-9-21-18/h2-6,8-9,19H,7,10-14H2,1H3
InChIKeyUGAOWVXSMVYNTO-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.64
Rot. Bonds6

About 3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 109030451) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID109030451
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCOc1ccc(NCCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C18H23N5O2/c1-25-16-5-3-15(4-6-16)19-10-7-17(24)22-11-13-23(14-12-22)18-20-8-2-9-21-18/h2-6,8-9,19H,7,10-14H2,1H3
InChIKeyUGAOWVXSMVYNTO-UHFFFAOYSA-N
XLogP1.64
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate
CID 109030481
3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030474
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one
CID 109033692
3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
CID 55647017
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030478
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-methoxybenzoate
CID 9011210
2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4803568
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one
CID 133285473
N-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27516864
N-(4-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 6465380

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 109030451) is 3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is COc1ccc(NCCC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is UGAOWVXSMVYNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-25-16-5-3-15(4-6-16)19-10-7-17(24)22-11-13-23(14-12-22)18-20-8-2-9-21-18/h2-6,8-9,19H,7,10-14H2,1H3.
What are the key properties of 3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 341.42 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 109030451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).