methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate

C8H12N4O2 — CID 79918514

IUPACmethyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1ncncc1N
InChIInChI=1S/C8H12N4O2/c1-14-7(13)2-3-11-8-6(9)4-10-5-12-8/h4-5H,2-3,9H2,1H3,(H,10,11,12)
InChIKeyASJJHLAMZGMWJU-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.03
Rot. Bonds4

About methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate

methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate (PubChem CID 79918514) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate
PubChem CID79918514
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Namemethyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1ncncc1N
InChIInChI=1S/C8H12N4O2/c1-14-7(13)2-3-11-8-6(9)4-10-5-12-8/h4-5H,2-3,9H2,1H3,(H,10,11,12)
InChIKeyASJJHLAMZGMWJU-UHFFFAOYSA-N
XLogP0.03
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(5-aminopyrimidin-4-yl)amino]acetate
CID 79908313
3-[(5-aminopyrimidin-4-yl)amino]-N-(2-methoxyethyl)propanamide
CID 113409561
N-[2-[(5-aminopyrimidin-4-yl)amino]ethyl]acetamide
CID 79917896
4-N-(2-methylsulfonylethyl)pyrimidine-4,5-diamine
CID 79915723
methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate
CID 80796856
methyl 3-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]propanoate
CID 66326780
methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate
CID 55229687
methyl 3-[(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]propanoate
CID 80899107
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966
methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate
CID 83001699
methyl 3-(pyrimidin-5-ylmethylamino)propanoate
CID 62758953
4-N-(2-cyclohexyloxyethyl)pyrimidine-4,5-diamine
CID 79917375

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate?
The IUPAC name of methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate (CID 79918514) is methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate is COC(=O)CCNc1ncncc1N.
What is the InChIKey of methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate?
The InChIKey is ASJJHLAMZGMWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-14-7(13)2-3-11-8-6(9)4-10-5-12-8/h4-5H,2-3,9H2,1H3,(H,10,11,12).
What are the key properties of methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate?
methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate has a molecular weight of 196.21 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 79918514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).