6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole

C17H18FN5O — CID 171997189

IUPAC6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
SMILESCc1cnc(N2CCN(Cc3noc4cc(F)ccc34)CC2)nc1
InChIInChI=1S/C17H18FN5O/c1-12-9-19-17(20-10-12)23-6-4-22(5-7-23)11-15-14-3-2-13(18)8-16(14)24-21-15/h2-3,8-10H,4-7,11H2,1H3
InChIKeyKZCYUHSAJYNIAP-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.39
Rot. Bonds3

About 6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole

6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole (PubChem CID 171997189) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
PubChem CID171997189
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
SMILESCc1cnc(N2CCN(Cc3noc4cc(F)ccc34)CC2)nc1
InChIInChI=1S/C17H18FN5O/c1-12-9-19-17(20-10-12)23-6-4-22(5-7-23)11-15-14-3-2-13(18)8-16(14)24-21-15/h2-3,8-10H,4-7,11H2,1H3
InChIKeyKZCYUHSAJYNIAP-UHFFFAOYSA-N
XLogP2.39
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole (CID 171997189) is 6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole is Cc1cnc(N2CCN(Cc3noc4cc(F)ccc34)CC2)nc1.
What is the InChIKey of 6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole?
The InChIKey is KZCYUHSAJYNIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-12-9-19-17(20-10-12)23-6-4-22(5-7-23)11-15-14-3-2-13(18)8-16(14)24-21-15/h2-3,8-10H,4-7,11H2,1H3.
What are the key properties of 6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole?
6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole has a molecular weight of 327.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 171997189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).