methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate

C16H18FN5O2 — CID 134800523

IUPACmethyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nccc(Nc3ccccc3F)n2)CC1
InChIInChI=1S/C16H18FN5O2/c1-24-16(23)22-10-8-21(9-11-22)15-18-7-6-14(20-15)19-13-5-3-2-4-12(13)17/h2-7H,8-11H2,1H3,(H,18,19,20)
InChIKeyLYLAXIPDONXHPB-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.25
Rot. Bonds3

About methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate

methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 134800523) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID134800523
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Namemethyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nccc(Nc3ccccc3F)n2)CC1
InChIInChI=1S/C16H18FN5O2/c1-24-16(23)22-10-8-21(9-11-22)15-18-7-6-14(20-15)19-13-5-3-2-4-12(13)17/h2-7H,8-11H2,1H3,(H,18,19,20)
InChIKeyLYLAXIPDONXHPB-UHFFFAOYSA-N
XLogP2.25
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
CID 134799983
N-(2-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112899013
ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898067
ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898002
[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
CID 134799674
ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898062
ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112891105
N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]-2-methylbenzamide
CID 134796384
1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-4-carboxamide
CID 134798788
1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 134799699
N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56920931
[2-(2-fluoroanilino)pyrimidin-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109262279

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate (CID 134800523) is methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(c2nccc(Nc3ccccc3F)n2)CC1.
What is the InChIKey of methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is LYLAXIPDONXHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-24-16(23)22-10-8-21(9-11-22)15-18-7-6-14(20-15)19-13-5-3-2-4-12(13)17/h2-7H,8-11H2,1H3,(H,18,19,20).
What are the key properties of methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134800523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).