3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one

C22H23N3O5 — CID 122268144

IUPAC3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one
SMILESCCc1cnc(OC2CCCN(C(=O)c3cc4cccc(OC)c4oc3=O)C2)nc1
InChIInChI=1S/C22H23N3O5/c1-3-14-11-23-22(24-12-14)29-16-7-5-9-25(13-16)20(26)17-10-15-6-4-8-18(28-2)19(15)30-21(17)27/h4,6,8,10-12,16H,3,5,7,9,13H2,1-2H3
InChIKeyCWYNHLUEOSXZDR-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.84
Rot. Bonds5

About 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one

3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one (PubChem CID 122268144) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one
PubChem CID122268144
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one
SMILESCCc1cnc(OC2CCCN(C(=O)c3cc4cccc(OC)c4oc3=O)C2)nc1
InChIInChI=1S/C22H23N3O5/c1-3-14-11-23-22(24-12-14)29-16-7-5-9-25(13-16)20(26)17-10-15-6-4-8-18(28-2)19(15)30-21(17)27/h4,6,8,10-12,16H,3,5,7,9,13H2,1-2H3
InChIKeyCWYNHLUEOSXZDR-UHFFFAOYSA-N
XLogP2.84
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one
CID 121017574
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 122268248
(3,4-dimethoxyphenyl)-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122268015
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 122243567
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 129416514
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(3-methylphenyl)methanone
CID 122268002
(2,6-difluorophenyl)-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122268032
3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one
CID 90641579
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-quinolin-2-ylmethanone
CID 122267966

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one (CID 122268144) is 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one is CCc1cnc(OC2CCCN(C(=O)c3cc4cccc(OC)c4oc3=O)C2)nc1.
What is the InChIKey of 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one?
The InChIKey is CWYNHLUEOSXZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-14-11-23-22(24-12-14)29-16-7-5-9-25(13-16)20(26)17-10-15-6-4-8-18(28-2)19(15)30-21(17)27/h4,6,8,10-12,16H,3,5,7,9,13H2,1-2H3.
What are the key properties of 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one?
3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one has a molecular weight of 409.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one is sourced from PubChem (CID 122268144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).