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

C18H21F2N5O2 — CID 112875319

IUPACethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(Nc3c(F)cccc3F)nc(C)n2)CC1
InChIInChI=1S/C18H21F2N5O2/c1-3-27-18(26)25-9-7-24(8-10-25)16-11-15(21-12(2)22-16)23-17-13(19)5-4-6-14(17)20/h4-6,11H,3,7-10H2,1-2H3,(H,21,22,23)
InChIKeyQONPUBCZMUWAFI-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.09
Rot. Bonds4

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

ethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112875319) has the molecular formula C18H21F2N5O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112875319
Molecular FormulaC18H21F2N5O2
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Nameethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(Nc3c(F)cccc3F)nc(C)n2)CC1
InChIInChI=1S/C18H21F2N5O2/c1-3-27-18(26)25-9-7-24(8-10-25)16-11-15(21-12(2)22-16)23-17-13(19)5-4-6-14(17)20/h4-6,11H,3,7-10H2,1-2H3,(H,21,22,23)
InChIKeyQONPUBCZMUWAFI-UHFFFAOYSA-N
XLogP3.09
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.09
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
6-(azepan-1-yl)-N-(2,6-difluorophenyl)-2-methylpyrimidin-4-amine
CID 112876851
ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112875252
ethyl 4-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112870858
ethyl 4-[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112870224
6-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 109367811
ethyl 4-[5-(2,6-difluoroanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238333
N-(2,6-difluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873908
ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 112923376
1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 122351688
ethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 5058300
ethyl 4-[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923300

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 112875319) is ethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(Nc3c(F)cccc3F)nc(C)n2)CC1.
What is the InChIKey of ethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is QONPUBCZMUWAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2/c1-3-27-18(26)25-9-7-24(8-10-25)16-11-15(21-12(2)22-16)23-17-13(19)5-4-6-14(17)20/h4-6,11H,3,7-10H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112875319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).