2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole

C20H18N6O — CID 163352457

IUPAC2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole
SMILESc1ccc2oc(N3CCN(c4nccc(-c5ccncc5)n4)CC3)nc2c1
InChIInChI=1S/C20H18N6O/c1-2-4-18-17(3-1)24-20(27-18)26-13-11-25(12-14-26)19-22-10-7-16(23-19)15-5-8-21-9-6-15/h1-10H,11-14H2
InChIKeyZNQSRYWWFBHMEK-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.01
Rot. Bonds3

About 2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole

2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole (PubChem CID 163352457) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole
PubChem CID163352457
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole
SMILESc1ccc2oc(N3CCN(c4nccc(-c5ccncc5)n4)CC3)nc2c1
InChIInChI=1S/C20H18N6O/c1-2-4-18-17(3-1)24-20(27-18)26-13-11-25(12-14-26)19-22-10-7-16(23-19)15-5-8-21-9-6-15/h1-10H,11-14H2
InChIKeyZNQSRYWWFBHMEK-UHFFFAOYSA-N
XLogP3.01
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
CID 36581573
2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]quinoxaline
CID 163352467
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzoxazole
CID 24805905
2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-4-pyridin-4-ylpyrimidine
CID 163351993
2-[4-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1,3-benzoxazole;dihydrochloride
CID 154920717
7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane
CID 15321742
2-[4-[6-(2-methylimidazol-1-yl)-2-pyridinyl]piperazin-1-yl]-1,3-benzoxazole
CID 163357159
4-(4-methylphenyl)-2-piperidin-1-ylpyrimidine
CID 51371027
5-cyclopropyl-3-[[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 163352191
2-(4-benzhydrylpiperazin-1-yl)-1,3-benzoxazole
CID 24632071
2-(4-propylpiperazin-1-yl)-1,3-benzoxazole
CID 11395660

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole (CID 163352457) is 2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole is c1ccc2oc(N3CCN(c4nccc(-c5ccncc5)n4)CC3)nc2c1.
What is the InChIKey of 2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole?
The InChIKey is ZNQSRYWWFBHMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c1-2-4-18-17(3-1)24-20(27-18)26-13-11-25(12-14-26)19-22-10-7-16(23-19)15-5-8-21-9-6-15/h1-10H,11-14H2.
What are the key properties of 2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole?
2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole has a molecular weight of 358.41 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 163352457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).