1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane

C17H20F2N4O — CID 156754947

IUPAC1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane
SMILESC[C@@H](Oc1nc(N2CCCNCC2)ncc1F)c1ccc(F)cc1
InChIInChI=1S/C17H20F2N4O/c1-12(13-3-5-14(18)6-4-13)24-16-15(19)11-21-17(22-16)23-9-2-7-20-8-10-23/h3-6,11-12,20H,2,7-10H2,1H3/t12-/m1/s1
InChIKeyGJFUUWPODFDBDP-GFCCVEGCSA-N
MW334.37 g/mol
LogP2.69
Rot. Bonds4

About 1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane

1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane (PubChem CID 156754947) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane
PubChem CID156754947
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane
SMILESC[C@@H](Oc1nc(N2CCCNCC2)ncc1F)c1ccc(F)cc1
InChIInChI=1S/C17H20F2N4O/c1-12(13-3-5-14(18)6-4-13)24-16-15(19)11-21-17(22-16)23-9-2-7-20-8-10-23/h3-6,11-12,20H,2,7-10H2,1H3/t12-/m1/s1
InChIKeyGJFUUWPODFDBDP-GFCCVEGCSA-N
XLogP2.69
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane (CID 156754947) is 1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane is C[C@@H](Oc1nc(N2CCCNCC2)ncc1F)c1ccc(F)cc1.
What is the InChIKey of 1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane?
The InChIKey is GJFUUWPODFDBDP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-12(13-3-5-14(18)6-4-13)24-16-15(19)11-21-17(22-16)23-9-2-7-20-8-10-23/h3-6,11-12,20H,2,7-10H2,1H3/t12-/m1/s1.
What are the key properties of 1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane?
1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane has a molecular weight of 334.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 156754947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).