4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane

C18H23FN4O — CID 136571637

IUPAC4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane
SMILESFc1cc(N2CCCN(Cc3ccccc3)CCOCC2)ncn1
InChIInChI=1S/C18H23FN4O/c19-17-13-18(21-15-20-17)23-8-4-7-22(9-11-24-12-10-23)14-16-5-2-1-3-6-16/h1-3,5-6,13,15H,4,7-12,14H2
InChIKeyRJEOIJZKNCYWQA-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.34
Rot. Bonds3

About 4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane

4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane (PubChem CID 136571637) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane.

Molecular Properties

Compound Name4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane
PubChem CID136571637
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane
SMILESFc1cc(N2CCCN(Cc3ccccc3)CCOCC2)ncn1
InChIInChI=1S/C18H23FN4O/c19-17-13-18(21-15-20-17)23-8-4-7-22(9-11-24-12-10-23)14-16-5-2-1-3-6-16/h1-3,5-6,13,15H,4,7-12,14H2
InChIKeyRJEOIJZKNCYWQA-UHFFFAOYSA-N
XLogP2.34
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 133297513
4-[6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 122282526
4-(4-benzylpiperazin-1-yl)-6-(difluoromethyl)pyrimidine
CID 126850021
1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane
CID 130624204
6-morpholin-4-yl-N-(2-phenylethyl)pyrimidin-4-amine
CID 112857039
4-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 154580986
4-[4-(4-benzylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 112886571
4-(4-benzylpiperazin-1-yl)-6-(4-fluorophenoxy)pyrimidine
CID 83289215
4-(6-phenylpyrimidin-4-yl)morpholine
CID 1082059
4-(1-benzylpyrazol-3-yl)morpholine
CID 126655269
4-(4-benzylpiperazin-1-yl)-6-pyrazol-1-ylpyrimidine
CID 10805650

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane?
The IUPAC name of 4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane (CID 136571637) is 4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane.
What is the SMILES notation for 4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane?
The canonical SMILES for 4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane is Fc1cc(N2CCCN(Cc3ccccc3)CCOCC2)ncn1.
What is the InChIKey of 4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane?
The InChIKey is RJEOIJZKNCYWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c19-17-13-18(21-15-20-17)23-8-4-7-22(9-11-24-12-10-23)14-16-5-2-1-3-6-16/h1-3,5-6,13,15H,4,7-12,14H2.
What are the key properties of 4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane?
4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane has a molecular weight of 330.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-(6-fluoropyrimidin-4-yl)-1,4,8-oxadiazecane is sourced from PubChem (CID 136571637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).