methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate

C18H19N3O4 — CID 122160936

IUPACmethyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCC(Oc3ncccn3)C2)cc1
InChIInChI=1S/C18H19N3O4/c1-24-17(23)14-7-5-13(6-8-14)16(22)21-11-2-4-15(12-21)25-18-19-9-3-10-20-18/h3,5-10,15H,2,4,11-12H2,1H3
InChIKeyPFENGTATBDPJLV-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.95
Rot. Bonds4

About methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate

methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate (PubChem CID 122160936) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate
PubChem CID122160936
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namemethyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCC(Oc3ncccn3)C2)cc1
InChIInChI=1S/C18H19N3O4/c1-24-17(23)14-7-5-13(6-8-14)16(22)21-11-2-4-15(12-21)25-18-19-9-3-10-20-18/h3,5-10,15H,2,4,11-12H2,1H3
InChIKeyPFENGTATBDPJLV-UHFFFAOYSA-N
XLogP1.95
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

pyridin-2-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122243549
methyl 4-[3-[(2-carbamoyl-4-pyridinyl)oxy]piperidine-1-carbonyl]benzoate
CID 122256644
(3-methylsulfanylphenyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122267106
methyl 4-[3-(3-methoxypyrazin-2-yl)oxypyrrolidine-1-carbonyl]benzoate
CID 90636853
1-[4-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]phenyl]ethanone
CID 122268269
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 122259305
(1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257432
(2,6-difluorophenyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257276
(3-pyrimidin-2-yloxypiperidin-1-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 122257463
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-phenylphenyl)methanone
CID 122268048
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methylphenyl)methanone
CID 122258311
(2-methylsulfanyl-3-pyridinyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257485

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate?
The IUPAC name of methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate (CID 122160936) is methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate?
The canonical SMILES for methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate is COC(=O)c1ccc(C(=O)N2CCCC(Oc3ncccn3)C2)cc1.
What is the InChIKey of methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate?
The InChIKey is PFENGTATBDPJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-24-17(23)14-7-5-13(6-8-14)16(22)21-11-2-4-15(12-21)25-18-19-9-3-10-20-18/h3,5-10,15H,2,4,11-12H2,1H3.
What are the key properties of methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate?
methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate has a molecular weight of 341.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate is sourced from PubChem (CID 122160936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).