ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C16H24FN5O2 — CID 143150950

IUPACethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc(CC/C=C/F)c(N)n2)CC1
InChIInChI=1S/C16H24FN5O2/c1-2-24-16(23)22-9-6-13(7-10-22)20-15-19-11-12(14(18)21-15)5-3-4-8-17/h4,8,11,13H,2-3,5-7,9-10H2,1H3,(H3,18,19,20,21)/b8-4+
InChIKeyCMEXXQJVSCNHIA-XBXARRHUSA-N
MW337.40 g/mol
LogP2.51
Rot. Bonds6

About ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 143150950) has the molecular formula C16H24FN5O2 and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID143150950
Molecular FormulaC16H24FN5O2
Molecular Weight337.40 g/mol
Exact Mass337.19
IUPAC Nameethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc(CC/C=C/F)c(N)n2)CC1
InChIInChI=1S/C16H24FN5O2/c1-2-24-16(23)22-9-6-13(7-10-22)20-15-19-11-12(14(18)21-15)5-3-4-8-17/h4,8,11,13H,2-3,5-7,9-10H2,1H3,(H3,18,19,20,21)/b8-4+
InChIKeyCMEXXQJVSCNHIA-XBXARRHUSA-N
XLogP2.51
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[5-(cyclopropylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109247316
ethyl 4-amino-2-(cyclohexylamino)pyrimidine-5-carboxylate
CID 25020838
ethyl 4-[[3-(cyclopropylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112939342
ethyl 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]piperidine-1-carboxylate
CID 114448111
ethyl 4-[[4-(cyclopropylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109295773
ethyl 4-[[4-(2-phenylethylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112893944
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112883526
propyl 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 10094272
ethyl 4-[[2-(methylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 80772893
ethyl 4-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112942609
ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112945813

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 143150950) is ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncc(CC/C=C/F)c(N)n2)CC1.
What is the InChIKey of ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is CMEXXQJVSCNHIA-XBXARRHUSA-N. The full InChI is InChI=1S/C16H24FN5O2/c1-2-24-16(23)22-9-6-13(7-10-22)20-15-19-11-12(14(18)21-15)5-3-4-8-17/h4,8,11,13H,2-3,5-7,9-10H2,1H3,(H3,18,19,20,21)/b8-4+.
What are the key properties of ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-amino-5-[(E)-4-fluorobut-3-enyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 143150950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).