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

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Related Compounds

3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 63730180
2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]ethyl carbamate
CID 83203057
6-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]hexan-1-ol
CID 107854050
6-chloro-N-(2-methoxypropyl)-5-propan-2-ylpyrimidin-4-amine
CID 102699925
N-tert-butyl-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]acetamide
CID 113293277
methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate
CID 80796856
1-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106257270
6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine
CID 103463567
N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine
CID 106195802
6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine
CID 13066830
methyl 3-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]propanoate
CID 66326780
2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]-3-methoxypropan-1-ol
CID 106192405

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).