1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane

C15H17FN4O — CID 117224595

IUPAC1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane
SMILESFc1cccc(Oc2cnc(N3CCCNCC3)nc2)c1
InChIInChI=1S/C15H17FN4O/c16-12-3-1-4-13(9-12)21-14-10-18-15(19-11-14)20-7-2-5-17-6-8-20/h1,3-4,9-11,17H,2,5-8H2
InChIKeyFINXNMBGWFNUHG-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.21
Rot. Bonds3

About 1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane

1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane (PubChem CID 117224595) has the molecular formula C15H17FN4O and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane
PubChem CID117224595
Molecular FormulaC15H17FN4O
Molecular Weight288.33 g/mol
Exact Mass288.14
IUPAC Name1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane
SMILESFc1cccc(Oc2cnc(N3CCCNCC3)nc2)c1
InChIInChI=1S/C15H17FN4O/c16-12-3-1-4-13(9-12)21-14-10-18-15(19-11-14)20-7-2-5-17-6-8-20/h1,3-4,9-11,17H,2,5-8H2
InChIKeyFINXNMBGWFNUHG-UHFFFAOYSA-N
XLogP2.21
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane (CID 117224595) is 1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane is Fc1cccc(Oc2cnc(N3CCCNCC3)nc2)c1.
What is the InChIKey of 1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane?
The InChIKey is FINXNMBGWFNUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O/c16-12-3-1-4-13(9-12)21-14-10-18-15(19-11-14)20-7-2-5-17-6-8-20/h1,3-4,9-11,17H,2,5-8H2.
What are the key properties of 1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane?
1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane has a molecular weight of 288.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 117224595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).