ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate

C10H14FN3O2 — CID 115417070

IUPACethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1cc(F)ncn1
InChIInChI=1S/C10H14FN3O2/c1-2-16-10(15)4-3-5-12-9-6-8(11)13-7-14-9/h6-7H,2-5H2,1H3,(H,12,13,14)
InChIKeyPCLNBIHSODAMES-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.37
Rot. Bonds6

About ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate

ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate (PubChem CID 115417070) has the molecular formula C10H14FN3O2 and a molecular weight of 227.24 g/mol. Its IUPAC name is ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate
PubChem CID115417070
Molecular FormulaC10H14FN3O2
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC Nameethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1cc(F)ncn1
InChIInChI=1S/C10H14FN3O2/c1-2-16-10(15)4-3-5-12-9-6-8(11)13-7-14-9/h6-7H,2-5H2,1H3,(H,12,13,14)
InChIKeyPCLNBIHSODAMES-UHFFFAOYSA-N
XLogP1.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]butanoate
CID 80915942
ethyl 4-[(5-aminopyrazin-2-yl)amino]butanoate
CID 80653247
ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate
CID 103590466
ethyl 4-[(6-methyl-2-pyridinyl)amino]butanoate
CID 64579139
ethyl 4-[(3-methylpyrazin-2-yl)amino]butanoate
CID 83062864
ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
CID 106767911
ethyl 4-[(6-hydrazinyl-2-propylpyrimidin-4-yl)amino]butanoate
CID 80946727
ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate
CID 64574857
ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136959024
ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate
CID 79076101
ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate
CID 80951372
ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
CID 64579497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate (CID 115417070) is ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate is CCOC(=O)CCCNc1cc(F)ncn1.
What is the InChIKey of ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate?
The InChIKey is PCLNBIHSODAMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2/c1-2-16-10(15)4-3-5-12-9-6-8(11)13-7-14-9/h6-7H,2-5H2,1H3,(H,12,13,14).
What are the key properties of ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate?
ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate has a molecular weight of 227.24 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate is sourced from PubChem (CID 115417070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).