[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

C25H21N7O2 — CID 122338324

IUPAC[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESO=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIInChI=1S/C25H21N7O2/c33-25(19-6-7-21-20(14-19)24(34-29-21)18-4-2-1-3-5-18)31-12-10-30(11-13-31)22-15-23(28-16-27-22)32-9-8-26-17-32/h1-9,14-17H,10-13H2
InChIKeyZCJULZIHNKDVMK-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.43
Rot. Bonds4

About [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (PubChem CID 122338324) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
PubChem CID122338324
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESO=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIInChI=1S/C25H21N7O2/c33-25(19-6-7-21-20(14-19)24(34-29-21)18-4-2-1-3-5-18)31-12-10-30(11-13-31)22-15-23(28-16-27-22)32-9-8-26-17-32/h1-9,14-17H,10-13H2
InChIKeyZCJULZIHNKDVMK-UHFFFAOYSA-N
XLogP3.43
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338197
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone
CID 121073744
azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
(3,4-dimethylphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699139
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 122341313
1-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 122338349
furan-3-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338270
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9265987
[4-(3-chlorophenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9208432
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 122338214
(3-phenyl-2,1-benzoxazol-5-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30739138
[4-(furan-2-carbonyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9450440

Frequently Asked Questions

What is the IUPAC name of [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The IUPAC name of [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (CID 122338324) is [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.
What is the SMILES notation for [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The canonical SMILES for [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1.
What is the InChIKey of [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The InChIKey is ZCJULZIHNKDVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c33-25(19-6-7-21-20(14-19)24(34-29-21)18-4-2-1-3-5-18)31-12-10-30(11-13-31)22-15-23(28-16-27-22)32-9-8-26-17-32/h1-9,14-17H,10-13H2.
What are the key properties of [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone has a molecular weight of 451.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is sourced from PubChem (CID 122338324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).