ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate

C17H19F2N5O2 — CID 112898067

IUPACethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(Nc3c(F)cccc3F)n2)CC1
InChIInChI=1S/C17H19F2N5O2/c1-2-26-17(25)24-10-8-23(9-11-24)16-20-7-6-14(22-16)21-15-12(18)4-3-5-13(15)19/h3-7H,2,8-11H2,1H3,(H,20,21,22)
InChIKeyKHFQPYBAQIMHIB-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.78
Rot. Bonds4

About ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 112898067) has the molecular formula C17H19F2N5O2 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID112898067
Molecular FormulaC17H19F2N5O2
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Nameethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(Nc3c(F)cccc3F)n2)CC1
InChIInChI=1S/C17H19F2N5O2/c1-2-26-17(25)24-10-8-23(9-11-24)16-20-7-6-14(22-16)21-15-12(18)4-3-5-13(15)19/h3-7H,2,8-11H2,1H3,(H,20,21,22)
InChIKeyKHFQPYBAQIMHIB-UHFFFAOYSA-N
XLogP2.78
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112891105
ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898002
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016
3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193714
ethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112875319
methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 134800523
ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898062
ethyl 4-[4-(2-methylpropylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112883198
ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898032
ethyl 4-[4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112887005
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate (CID 112898067) is ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(Nc3c(F)cccc3F)n2)CC1.
What is the InChIKey of ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is KHFQPYBAQIMHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O2/c1-2-26-17(25)24-10-8-23(9-11-24)16-20-7-6-14(22-16)21-15-12(18)4-3-5-13(15)19/h3-7H,2,8-11H2,1H3,(H,20,21,22).
What are the key properties of ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112898067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).