methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate

C11H16ClN3O2 — CID 55229687

IUPACmethyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1ncnc(Cl)c1C(C)C
InChIInChI=1S/C11H16ClN3O2/c1-7(2)9-10(12)14-6-15-11(9)13-5-4-8(16)17-3/h6-7H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyIEHOEQOZMVXBKV-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.23
Rot. Bonds5

About methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate

methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate (PubChem CID 55229687) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate
PubChem CID55229687
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Namemethyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1ncnc(Cl)c1C(C)C
InChIInChI=1S/C11H16ClN3O2/c1-7(2)9-10(12)14-6-15-11(9)13-5-4-8(16)17-3/h6-7H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyIEHOEQOZMVXBKV-UHFFFAOYSA-N
XLogP2.23
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate 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 methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate?
The IUPAC name of methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate (CID 55229687) is methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate is COC(=O)CCNc1ncnc(Cl)c1C(C)C.
What is the InChIKey of methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate?
The InChIKey is IEHOEQOZMVXBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-7(2)9-10(12)14-6-15-11(9)13-5-4-8(16)17-3/h6-7H,4-5H2,1-3H3,(H,13,14,15).
What are the key properties of methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate?
methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate has a molecular weight of 257.72 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 55229687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).