4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one

C20H26N4O2 — CID 158419008

IUPAC4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
SMILESCCNc1ncc(N2CC(Oc3ccc(C(C)CC(C)=O)cc3)C2)cn1
InChIInChI=1S/C20H26N4O2/c1-4-21-20-22-10-17(11-23-20)24-12-19(13-24)26-18-7-5-16(6-8-18)14(2)9-15(3)25/h5-8,10-11,14,19H,4,9,12-13H2,1-3H3,(H,21,22,23)
InChIKeyHAGJULKAHPENJA-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.26
Rot. Bonds8

About 4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one

4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 158419008) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

Compound Name4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
PubChem CID158419008
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
SMILESCCNc1ncc(N2CC(Oc3ccc(C(C)CC(C)=O)cc3)C2)cn1
InChIInChI=1S/C20H26N4O2/c1-4-21-20-22-10-17(11-23-20)24-12-19(13-24)26-18-7-5-16(6-8-18)14(2)9-15(3)25/h5-8,10-11,14,19H,4,9,12-13H2,1-3H3,(H,21,22,23)
InChIKeyHAGJULKAHPENJA-UHFFFAOYSA-N
XLogP3.26
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-Methoxyethyl)-6-(4-methoxyphenyl)-2-piperazin-1-ylpteridin-7-one
CID 3232783
2-(ethylamino)-6-(4-methoxyphenyl)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one
CID 3234653
2-[propan-2-yl-[2-(4-propylphenoxy)acetyl]amino]-N-pyrimidin-5-ylacetamide
CID 155539965
2-[4-[(3R)-1-[2-(diethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 86764695
US9278954, 6.6 isomer 1
CID 86764699
N-[1-[4-[1-(2-cyclobutyloxypyrimidin-5-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643496
N-[(1S)-1-[4-[1-[2-(cyclobutylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643566
N-[(1S)-1-[4-[1-[2-(cyclobutylamino)pyrimidin-5-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824852
N-[(1S)-1-[4-[1-(2-cyclobutyloxypyrimidin-5-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824853
N-ethyl-2-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117709630
N-ethyl-2-[4-[(3R)-1-[2-[methyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117709631
2-[4-[(3R)-1-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 117709633

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one?
The IUPAC name of 4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one (CID 158419008) is 4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one.
What is the SMILES notation for 4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one?
The canonical SMILES for 4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one is CCNc1ncc(N2CC(Oc3ccc(C(C)CC(C)=O)cc3)C2)cn1.
What is the InChIKey of 4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one?
The InChIKey is HAGJULKAHPENJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-4-21-20-22-10-17(11-23-20)24-12-19(13-24)26-18-7-5-16(6-8-18)14(2)9-15(3)25/h5-8,10-11,14,19H,4,9,12-13H2,1-3H3,(H,21,22,23).
What are the key properties of 4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one?
4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 354.45 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 158419008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).