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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-pyrimidin-2-yl]-methanol
CID 10979846
1-[4-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-pyrimidin-2-yl]-ethanol
CID 11823548
N-benzyl-3-(4-fluorophenyl)-N-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 16023545
7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one
CID 24900557
3-{[4-(1,2-Benzoxazol-3-yl)pyrimidin-2-yl]amino}-4-methylphenol
CID 44419991
N1-(4-(benzo[d]isoxazol-3-yl)pyrimidin-2-yl)-6-methylbenzene-1,3-diamine
CID 44420000
7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 45483190
7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-7,8-dihydro-6H-quinazolin-5-one
CID 45483261
7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one
CID 45483269
3-Methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole
CID 45488521
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-N-hydroxyheptanamide
CID 168275989
(5-Methyl-3-phenyl-1,2-oxazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 1094867

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).