ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate

C19H22FN3O3 — CID 42808596

IUPACethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(Oc3ccc(F)cc3C)ncn2)C1
InChIInChI=1S/C19H22FN3O3/c1-3-25-19(24)14-5-4-8-23(11-14)17-10-18(22-12-21-17)26-16-7-6-15(20)9-13(16)2/h6-7,9-10,12,14H,3-5,8,11H2,1-2H3
InChIKeyGNFPBAAXGNDWOU-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.50
Rot. Bonds5

About ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 42808596) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID42808596
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Nameethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(Oc3ccc(F)cc3C)ncn2)C1
InChIInChI=1S/C19H22FN3O3/c1-3-25-19(24)14-5-4-8-23(11-14)17-10-18(22-12-21-17)26-16-7-6-15(20)9-13(16)2/h6-7,9-10,12,14H,3-5,8,11H2,1-2H3
InChIKeyGNFPBAAXGNDWOU-UHFFFAOYSA-N
XLogP3.50
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 91634842
ethyl 1-(6-propan-2-yloxypyrimidin-4-yl)piperidine-3-carboxylate
CID 66332836
ethyl 1-[6-(cyclopropylmethyl)pyrimidin-4-yl]piperidine-3-carboxylate
CID 126849578
1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]heptan-1-one
CID 93296860
[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 83288832
N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 91634862
ethyl 1-[6-(oxolan-2-yl)pyrimidin-4-yl]piperidine-3-carboxylate
CID 126849901
ethyl 1-(3-fluoro-4-methoxyphenyl)piperidine-3-carboxylate
CID 82537653
ethyl 1-[6-(4-methylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate
CID 42806339
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227
ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 92653256

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate (CID 42808596) is ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2cc(Oc3ccc(F)cc3C)ncn2)C1.
What is the InChIKey of ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is GNFPBAAXGNDWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-3-25-19(24)14-5-4-8-23(11-14)17-10-18(22-12-21-17)26-16-7-6-15(20)9-13(16)2/h6-7,9-10,12,14H,3-5,8,11H2,1-2H3.
What are the key properties of ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 42808596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).