5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile

C23H21N3O2 — CID 175849306

IUPAC5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile
SMILESC[C@@H](c1ccc(Oc2cnc(C#N)nc2)cc1)c1ccc(OC2CCC2)cc1
InChIInChI=1S/C23H21N3O2/c1-16(17-5-9-20(10-6-17)27-19-3-2-4-19)18-7-11-21(12-8-18)28-22-14-25-23(13-24)26-15-22/h5-12,14-16,19H,2-4H2,1H3/t16-/m1/s1
InChIKeyOJKFRCTUTPQFCY-MRXNPFEDSA-N
MW371.44 g/mol
LogP5.22
Rot. Bonds6

About 5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile

5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile (PubChem CID 175849306) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile
PubChem CID175849306
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile
SMILESC[C@@H](c1ccc(Oc2cnc(C#N)nc2)cc1)c1ccc(OC2CCC2)cc1
InChIInChI=1S/C23H21N3O2/c1-16(17-5-9-20(10-6-17)27-19-3-2-4-19)18-7-11-21(12-8-18)28-22-14-25-23(13-24)26-15-22/h5-12,14-16,19H,2-4H2,1H3/t16-/m1/s1
InChIKeyOJKFRCTUTPQFCY-MRXNPFEDSA-N
XLogP5.22
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[6-[1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamic acid
CID 174238981
tert-butyl N-[3-[[6-[(1R)-1-[4-(2-cyanopyrimidin-5-yl)oxyphenyl]ethyl]-3-pyridinyl]oxy]cyclobutyl]carbamate
CID 175849379
1-cyclopentyloxy-4-propan-2-ylbenzene
CID 10442918
5-(3-methylcyclohexyl)oxypyridine-2-carbonitrile
CID 115487907
1-(4-cyclopentyloxyphenyl)ethanamine;hydrochloride
CID 155890234
1-(4-cyclobutyloxyphenyl)-N-methylethanamine
CID 62139894
1-(3-methylcyclohexyl)oxy-4-propan-2-ylbenzene
CID 64764393
(1R)-1-(4-cyclopentyloxyphenyl)-N-methylethanamine
CID 93007238
4-[1-[4-(4-aminophenoxy)phenyl]ethyl]aniline
CID 70667408
5-cyclopentyloxy-2-ethylpyridine
CID 143839815
4-cyclobutyloxypyridine-2-carbonitrile
CID 62937286
1-cyclohexyloxy-4-phenoxybenzene
CID 70600234

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile (CID 175849306) is 5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile is C[C@@H](c1ccc(Oc2cnc(C#N)nc2)cc1)c1ccc(OC2CCC2)cc1.
What is the InChIKey of 5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile?
The InChIKey is OJKFRCTUTPQFCY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-16(17-5-9-20(10-6-17)27-19-3-2-4-19)18-7-11-21(12-8-18)28-22-14-25-23(13-24)26-15-22/h5-12,14-16,19H,2-4H2,1H3/t16-/m1/s1.
What are the key properties of 5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile?
5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile has a molecular weight of 371.44 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R)-1-(4-cyclobutyloxyphenyl)ethyl]phenoxy]pyrimidine-2-carbonitrile is sourced from PubChem (CID 175849306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).