4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile

C20H22FN3O — CID 70350204

IUPAC4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile
SMILESCCc1cnc(C2CCC(COc3ccc(C#N)cc3F)CC2)nc1
InChIInChI=1S/C20H22FN3O/c1-2-14-11-23-20(24-12-14)17-6-3-15(4-7-17)13-25-19-8-5-16(10-22)9-18(19)21/h5,8-9,11-12,15,17H,2-4,6-7,13H2,1H3
InChIKeyDVRCONXKWQIBPB-UHFFFAOYSA-N
MW339.41 g/mol
LogP4.40
Rot. Bonds5

About 4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile

4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile (PubChem CID 70350204) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile
PubChem CID70350204
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile
SMILESCCc1cnc(C2CCC(COc3ccc(C#N)cc3F)CC2)nc1
InChIInChI=1S/C20H22FN3O/c1-2-14-11-23-20(24-12-14)17-6-3-15(4-7-17)13-25-19-8-5-16(10-22)9-18(19)21/h5,8-9,11-12,15,17H,2-4,6-7,13H2,1H3
InChIKeyDVRCONXKWQIBPB-UHFFFAOYSA-N
XLogP4.40
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile (CID 70350204) is 4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile is CCc1cnc(C2CCC(COc3ccc(C#N)cc3F)CC2)nc1.
What is the InChIKey of 4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile?
The InChIKey is DVRCONXKWQIBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-2-14-11-23-20(24-12-14)17-6-3-15(4-7-17)13-25-19-8-5-16(10-22)9-18(19)21/h5,8-9,11-12,15,17H,2-4,6-7,13H2,1H3.
What are the key properties of 4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile?
4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile has a molecular weight of 339.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-ethylpyrimidin-2-yl)cyclohexyl]methoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 70350204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).