ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate

C17H20ClFN6O2 — CID 19153099

IUPACethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Nc3ccc(F)c(Cl)c3)c2N)CC1
InChIInChI=1S/C17H20ClFN6O2/c1-2-27-17(26)25-7-5-24(6-8-25)16-14(20)15(21-10-22-16)23-11-3-4-13(19)12(18)9-11/h3-4,9-10H,2,5-8,20H2,1H3,(H,21,22,23)
InChIKeyAUEAJFIJJYVSNJ-UHFFFAOYSA-N
MW394.84 g/mol
LogP2.87
Rot. Bonds4

About ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 19153099) has the molecular formula C17H20ClFN6O2 and a molecular weight of 394.84 g/mol. Its IUPAC name is ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID19153099
Molecular FormulaC17H20ClFN6O2
Molecular Weight394.84 g/mol
Exact Mass394.13
IUPAC Nameethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Nc3ccc(F)c(Cl)c3)c2N)CC1
InChIInChI=1S/C17H20ClFN6O2/c1-2-27-17(26)25-7-5-24(6-8-25)16-14(20)15(21-10-22-16)23-11-3-4-13(19)12(18)9-11/h3-4,9-10H,2,5-8,20H2,1H3,(H,21,22,23)
InChIKeyAUEAJFIJJYVSNJ-UHFFFAOYSA-N
XLogP2.87
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138286
ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19149279
4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19153078
4-N-(3-chloro-4-fluorophenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19153074
ethyl 4-[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19147050
ethyl 4-[5-amino-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 22540622
ethyl 12-(3-chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
CID 58116867
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19138472
4-N-(3,4-dichlorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22546792
ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19153249
4-N-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138421

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 19153099) is ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc(Nc3ccc(F)c(Cl)c3)c2N)CC1.
What is the InChIKey of ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is AUEAJFIJJYVSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN6O2/c1-2-27-17(26)25-7-5-24(6-8-25)16-14(20)15(21-10-22-16)23-11-3-4-13(19)12(18)9-11/h3-4,9-10H,2,5-8,20H2,1H3,(H,21,22,23).
What are the key properties of ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 394.84 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 19153099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).