4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole

C12H14BrN5O — CID 136536426

IUPAC4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole
SMILESBrc1cnc(N2CCN(Cc3cocn3)CC2)nc1
InChIInChI=1S/C12H14BrN5O/c13-10-5-14-12(15-6-10)18-3-1-17(2-4-18)7-11-8-19-9-16-11/h5-6,8-9H,1-4,7H2
InChIKeyRXTVQBPUNSETLW-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.55
Rot. Bonds3

About 4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole

4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole (PubChem CID 136536426) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole
PubChem CID136536426
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC Name4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole
SMILESBrc1cnc(N2CCN(Cc3cocn3)CC2)nc1
InChIInChI=1S/C12H14BrN5O/c13-10-5-14-12(15-6-10)18-3-1-17(2-4-18)7-11-8-19-9-16-11/h5-6,8-9H,1-4,7H2
InChIKeyRXTVQBPUNSETLW-UHFFFAOYSA-N
XLogP1.55
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 67437503
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CID 87400531
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CID 158806788
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CID 47524371
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CID 50981225
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CID 77094556

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole (CID 136536426) is 4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole is Brc1cnc(N2CCN(Cc3cocn3)CC2)nc1.
What is the InChIKey of 4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole?
The InChIKey is RXTVQBPUNSETLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O/c13-10-5-14-12(15-6-10)18-3-1-17(2-4-18)7-11-8-19-9-16-11/h5-6,8-9H,1-4,7H2.
What are the key properties of 4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole?
4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole has a molecular weight of 324.18 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 136536426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).