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

C18H21FN4O3 — CID 91634842

IUPACethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(Oc3ccc(F)cc3C)ncn2)CC1
InChIInChI=1S/C18H21FN4O3/c1-3-25-18(24)23-8-6-22(7-9-23)16-11-17(21-12-20-16)26-15-5-4-14(19)10-13(15)2/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyJGJVYUJXPOMPQZ-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.99
Rot. Bonds4

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

ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 91634842) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID91634842
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Nameethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(Oc3ccc(F)cc3C)ncn2)CC1
InChIInChI=1S/C18H21FN4O3/c1-3-25-18(24)23-8-6-22(7-9-23)16-11-17(21-12-20-16)26-15-5-4-14(19)10-13(15)2/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyJGJVYUJXPOMPQZ-UHFFFAOYSA-N
XLogP2.99
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate
CID 42808596
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
4-(4-benzylpiperidin-1-yl)-6-(4-fluoro-2-methylphenoxy)pyrimidine
CID 83287337
3-chloro-1-[4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 83279849
ethyl 4-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862923
(3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 98759684
(E)-1-[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 83276006
(2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 93292167
(2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93296647
(E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 93296760

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate (CID 91634842) is ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(Oc3ccc(F)cc3C)ncn2)CC1.
What is the InChIKey of ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is JGJVYUJXPOMPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-3-25-18(24)23-8-6-22(7-9-23)16-11-17(21-12-20-16)26-15-5-4-14(19)10-13(15)2/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 91634842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).