8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline

C21H24FN5O — CID 86895318

IUPAC8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline
SMILESCCOc1cc(C)nc(N2CCN(Cc3ccc(F)c4cccnc34)CC2)n1
InChIInChI=1S/C21H24FN5O/c1-3-28-19-13-15(2)24-21(25-19)27-11-9-26(10-12-27)14-16-6-7-18(22)17-5-4-8-23-20(16)17/h4-8,13H,3,9-12,14H2,1-2H3
InChIKeyXTYSHOFRPSFQOR-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.19
Rot. Bonds5

About 8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline

8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline (PubChem CID 86895318) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline.

Molecular Properties

Compound Name8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline
PubChem CID86895318
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline
SMILESCCOc1cc(C)nc(N2CCN(Cc3ccc(F)c4cccnc34)CC2)n1
InChIInChI=1S/C21H24FN5O/c1-3-28-19-13-15(2)24-21(25-19)27-11-9-26(10-12-27)14-16-6-7-18(22)17-5-4-8-23-20(16)17/h4-8,13H,3,9-12,14H2,1-2H3
InChIKeyXTYSHOFRPSFQOR-UHFFFAOYSA-N
XLogP3.19
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline with MolForge

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Related Compounds

3-[[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 56812503
5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline
CID 37385220
1-[1-[(5-fluoroquinolin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 63249000
3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid
CID 122029027
4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine
CID 86816156
2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 133379177
1-[(5-fluoroquinolin-8-yl)methyl]-N-methylpyrrolidin-3-amine
CID 81493159
3-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 115973287
8-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-6-fluoroquinoline
CID 86868224
1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone
CID 55680173
4-[(5-fluoroquinolin-8-yl)methyl]-2-methylmorpholine
CID 42957454
(2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 98763722

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline?
The IUPAC name of 8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline (CID 86895318) is 8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline.
What is the SMILES notation for 8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline?
The canonical SMILES for 8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline is CCOc1cc(C)nc(N2CCN(Cc3ccc(F)c4cccnc34)CC2)n1.
What is the InChIKey of 8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline?
The InChIKey is XTYSHOFRPSFQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-3-28-19-13-15(2)24-21(25-19)27-11-9-26(10-12-27)14-16-6-7-18(22)17-5-4-8-23-20(16)17/h4-8,13H,3,9-12,14H2,1-2H3.
What are the key properties of 8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline?
8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline has a molecular weight of 381.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline is sourced from PubChem (CID 86895318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).