1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

C25H25N5O3 — CID 122346598

IUPAC1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)n2)cc1
InChIInChI=1S/C25H25N5O3/c1-17-15-23(27-19-7-9-20(32-2)10-8-19)28-25(26-17)30-13-11-29(12-14-30)24(31)22-16-18-5-3-4-6-21(18)33-22/h3-10,15-16H,11-14H2,1-2H3,(H,26,27,28)
InChIKeyGJVZACOWUROEJE-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.25
Rot. Bonds5

About 1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 122346598) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID122346598
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)n2)cc1
InChIInChI=1S/C25H25N5O3/c1-17-15-23(27-19-7-9-20(32-2)10-8-19)28-25(26-17)30-13-11-29(12-14-30)24(31)22-16-18-5-3-4-6-21(18)33-22/h3-10,15-16H,11-14H2,1-2H3,(H,26,27,28)
InChIKeyGJVZACOWUROEJE-UHFFFAOYSA-N
XLogP4.25
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346635
(2,4-dimethoxyphenyl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477666
1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 16809099
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 18566510
[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 122346612
(4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346657
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968
2-[2-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 122346610
cyclohexyl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477448
[4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112923817
[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 122346676
1-benzofuran-2-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707484

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (CID 122346598) is 1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)n2)cc1.
What is the InChIKey of 1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is GJVZACOWUROEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-17-15-23(27-19-7-9-20(32-2)10-8-19)28-25(26-17)30-13-11-29(12-14-30)24(31)22-16-18-5-3-4-6-21(18)33-22/h3-10,15-16H,11-14H2,1-2H3,(H,26,27,28).
What are the key properties of 1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 443.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122346598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).