ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate

C18H22FN5O2 — CID 112891105

IUPACethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(NCc3ccccc3F)n2)CC1
InChIInChI=1S/C18H22FN5O2/c1-2-26-18(25)24-11-9-23(10-12-24)17-20-8-7-16(22-17)21-13-14-5-3-4-6-15(14)19/h3-8H,2,9-13H2,1H3,(H,20,21,22)
InChIKeyOQRDIAIDFVSMFX-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.51
Rot. Bonds5

About ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 112891105) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID112891105
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Nameethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(NCc3ccccc3F)n2)CC1
InChIInChI=1S/C18H22FN5O2/c1-2-26-18(25)24-11-9-23(10-12-24)17-20-8-7-16(22-17)21-13-14-5-3-4-6-15(14)19/h3-8H,2,9-13H2,1H3,(H,20,21,22)
InChIKeyOQRDIAIDFVSMFX-UHFFFAOYSA-N
XLogP2.51
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898067
ethyl 4-[4-(2-methylpropylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112883198
ethyl 4-[4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112887005
1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 54587266
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016
methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 134800523
ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898002
ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898062
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882
ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112888116
[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109305270
3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193714

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate (CID 112891105) is ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(NCc3ccccc3F)n2)CC1.
What is the InChIKey of ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is OQRDIAIDFVSMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-2-26-18(25)24-11-9-23(10-12-24)17-20-8-7-16(22-17)21-13-14-5-3-4-6-15(14)19/h3-8H,2,9-13H2,1H3,(H,20,21,22).
What are the key properties of ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 359.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112891105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).