ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate

C10H13ClFN3O2 — CID 79076101

IUPACethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc(Cl)ncc1F
InChIInChI=1S/C10H13ClFN3O2/c1-2-17-8(16)4-3-5-13-9-7(12)6-14-10(11)15-9/h6H,2-5H2,1H3,(H,13,14,15)
InChIKeyKFLZYNMKQLXIHD-UHFFFAOYSA-N
MW261.68 g/mol
LogP2.02
Rot. Bonds6

About ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate

ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate (PubChem CID 79076101) has the molecular formula C10H13ClFN3O2 and a molecular weight of 261.68 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate
PubChem CID79076101
Molecular FormulaC10H13ClFN3O2
Molecular Weight261.68 g/mol
Exact Mass261.07
IUPAC Nameethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc(Cl)ncc1F
InChIInChI=1S/C10H13ClFN3O2/c1-2-17-8(16)4-3-5-13-9-7(12)6-14-10(11)15-9/h6H,2-5H2,1H3,(H,13,14,15)
InChIKeyKFLZYNMKQLXIHD-UHFFFAOYSA-N
XLogP2.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate
CID 83203927
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
ethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate
CID 156771314
ethyl 4-[(3-methylpyrazin-2-yl)amino]butanoate
CID 83062864
ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate
CID 64574900
2-chloro-5-fluoro-N-(2-methoxyethyl)pyrimidin-4-amine
CID 79080884
N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
CID 79081851
ethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)oxyacetate
CID 134521692
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butanamide
CID 79075455
ethyl 4-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]butanoate
CID 80915942
N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 79081852
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanesulfonamide
CID 79080717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate (CID 79076101) is ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate is CCOC(=O)CCCNc1nc(Cl)ncc1F.
What is the InChIKey of ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate?
The InChIKey is KFLZYNMKQLXIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3O2/c1-2-17-8(16)4-3-5-13-9-7(12)6-14-10(11)15-9/h6H,2-5H2,1H3,(H,13,14,15).
What are the key properties of ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate?
ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate has a molecular weight of 261.68 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate is sourced from PubChem (CID 79076101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).