2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol

C17H21FN4O — CID 50973078

IUPAC2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol
SMILESCCc1cnc(N2CCN(Cc3ccc(F)cc3O)CC2)nc1
InChIInChI=1S/C17H21FN4O/c1-2-13-10-19-17(20-11-13)22-7-5-21(6-8-22)12-14-3-4-15(18)9-16(14)23/h3-4,9-11,23H,2,5-8,12H2,1H3
InChIKeyAQYXNSMDHAUFMG-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.21
Rot. Bonds4

About 2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol

2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol (PubChem CID 50973078) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol
PubChem CID50973078
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol
SMILESCCc1cnc(N2CCN(Cc3ccc(F)cc3O)CC2)nc1
InChIInChI=1S/C17H21FN4O/c1-2-13-10-19-17(20-11-13)22-7-5-21(6-8-22)12-14-3-4-15(18)9-16(14)23/h3-4,9-11,23H,2,5-8,12H2,1H3
InChIKeyAQYXNSMDHAUFMG-UHFFFAOYSA-N
XLogP2.21
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 53318896
ethane;5-ethyl-2-(4-ethylpiperazin-1-yl)pyrimidine
CID 145380251
5-ethyl-2-(4-propylpiperazin-1-yl)pyrimidine
CID 168923337
2-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 16593308
5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 3816451
2-[(5-ethyl-2-pyridinyl)methyl]-5-fluorophenol
CID 83129957
1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 881940
5-[3-(4-ethylphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol
CID 122184327
4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416
6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
CID 171997189
5-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-(1-phenylcyclobutyl)-1,2,4-oxadiazole
CID 24896191
1-[(2-chloro-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine
CID 17376667

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol?
The IUPAC name of 2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol (CID 50973078) is 2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol.
What is the SMILES notation for 2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol?
The canonical SMILES for 2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol is CCc1cnc(N2CCN(Cc3ccc(F)cc3O)CC2)nc1.
What is the InChIKey of 2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol?
The InChIKey is AQYXNSMDHAUFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-2-13-10-19-17(20-11-13)22-7-5-21(6-8-22)12-14-3-4-15(18)9-16(14)23/h3-4,9-11,23H,2,5-8,12H2,1H3.
What are the key properties of 2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol?
2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol has a molecular weight of 316.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluorophenol is sourced from PubChem (CID 50973078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).