1-[5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane

C17H20F2N4O — CID 156754929

IUPAC1-[5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane
SMILESC[C@@H](Oc1nc(N2CCCNCC2)ncc1F)c1cccc(F)c1
InChIInChI=1S/C17H20F2N4O/c1-12(13-4-2-5-14(18)10-13)24-16-15(19)11-21-17(22-16)23-8-3-6-20-7-9-23/h2,4-5,10-12,20H,3,6-9H2,1H3/t12-/m1/s1
InChIKeyUKDUDYMYGYBOQX-GFCCVEGCSA-N
MW334.37 g/mol
LogP2.69
Rot. Bonds4

About 1-[5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane

1-[5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane (PubChem CID 156754929) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane
PubChem CID156754929
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name1-[5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane
SMILESC[C@@H](Oc1nc(N2CCCNCC2)ncc1F)c1cccc(F)c1
InChIInChI=1S/C17H20F2N4O/c1-12(13-4-2-5-14(18)10-13)24-16-15(19)11-21-17(22-16)23-8-3-6-20-7-9-23/h2,4-5,10-12,20H,3,6-9H2,1H3/t12-/m1/s1
InChIKeyUKDUDYMYGYBOQX-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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Related Compounds

1-[5-fluoro-4-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane
CID 156754947
5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine
CID 153406714
1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane
CID 103279542
1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane
CID 103279650
1-[(1S)-1-(3-fluorophenyl)ethyl]piperazine
CID 51615755
5-[(3-fluorophenyl)methyl]-2-piperazin-1-ylpyrimidine
CID 117224214
5-[(3-fluorophenyl)methoxy]-2-piperazin-1-ylpyrimidine;hydrochloride
CID 172704463
1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane
CID 117224594
2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine
CID 66803857
4-[1-(4-chlorophenyl)ethoxy]-2-piperazin-1-ylpyrimidine
CID 22248824
2-(1,4-diazepan-1-yl)-N,N-dimethylpyrimidin-4-amine
CID 121204943
1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3770388

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane (CID 156754929) is 1-[5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane is C[C@@H](Oc1nc(N2CCCNCC2)ncc1F)c1cccc(F)c1.
What is the InChIKey of 1-[5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane?
The InChIKey is UKDUDYMYGYBOQX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-12(13-4-2-5-14(18)10-13)24-16-15(19)11-21-17(22-16)23-8-3-6-20-7-9-23/h2,4-5,10-12,20H,3,6-9H2,1H3/t12-/m1/s1.
What are the key properties of 1-[5-fluoro-4-[(1R)-1-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane?
1-[5-fluoro-4-[(1R)-1-(3-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-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 156754929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).