ethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate

C9H13ClN4O2 — CID 119084884

IUPACethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate
SMILESCCOC(=O)CNCc1c(N)ncnc1Cl
InChIInChI=1S/C9H13ClN4O2/c1-2-16-7(15)4-12-3-6-8(10)13-5-14-9(6)11/h5,12H,2-4H2,1H3,(H2,11,13,14)
InChIKeyAORICCODXOZXOX-UHFFFAOYSA-N
MW244.68 g/mol
LogP0.36
Rot. Bonds5

About ethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate

ethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate (PubChem CID 119084884) has the molecular formula C9H13ClN4O2 and a molecular weight of 244.68 g/mol. Its IUPAC name is ethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate
PubChem CID119084884
Molecular FormulaC9H13ClN4O2
Molecular Weight244.68 g/mol
Exact Mass244.07
IUPAC Nameethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate
SMILESCCOC(=O)CNCc1c(N)ncnc1Cl
InChIInChI=1S/C9H13ClN4O2/c1-2-16-7(15)4-12-3-6-8(10)13-5-14-9(6)11/h5,12H,2-4H2,1H3,(H2,11,13,14)
InChIKeyAORICCODXOZXOX-UHFFFAOYSA-N
XLogP0.36
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate?
The IUPAC name of ethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate (CID 119084884) is ethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate is CCOC(=O)CNCc1c(N)ncnc1Cl.
What is the InChIKey of ethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate?
The InChIKey is AORICCODXOZXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2/c1-2-16-7(15)4-12-3-6-8(10)13-5-14-9(6)11/h5,12H,2-4H2,1H3,(H2,11,13,14).
What are the key properties of ethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate?
ethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate has a molecular weight of 244.68 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-6-chloropyrimidin-5-yl)methylamino]acetate is sourced from PubChem (CID 119084884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).