methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate

C13H14N4O2 — CID 116795818

IUPACmethyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate
SMILESCOC(=O)C(Nc1nccc(N)n1)c1ccccc1
InChIInChI=1S/C13H14N4O2/c1-19-12(18)11(9-5-3-2-4-6-9)17-13-15-8-7-10(14)16-13/h2-8,11H,1H3,(H3,14,15,16,17)
InChIKeyHHSFPEDAFDWFEJ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.38
Rot. Bonds4

About methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate

methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate (PubChem CID 116795818) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate
PubChem CID116795818
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Namemethyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate
SMILESCOC(=O)C(Nc1nccc(N)n1)c1ccccc1
InChIInChI=1S/C13H14N4O2/c1-19-12(18)11(9-5-3-2-4-6-9)17-13-15-8-7-10(14)16-13/h2-8,11H,1H3,(H3,14,15,16,17)
InChIKeyHHSFPEDAFDWFEJ-UHFFFAOYSA-N
XLogP1.38
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4-methylpyrimidin-2-yl)amino]-2-phenylacetate
CID 55133777
methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate
CID 94357367
methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate
CID 106997695
methyl 2-[(2-methylpyrimidin-4-yl)amino]-2-phenylacetate
CID 62785286
methyl 2-[(6-amino-3-pyridinyl)amino]-2-phenylacetate
CID 55036159
methyl (2S)-2-phenyl-2-(pyridin-2-ylamino)acetate
CID 102268915
1-[(4-methylpyrimidin-2-yl)amino]-1-phenylpropan-2-one
CID 70811148
2-[(4-aminopyrimidin-2-yl)amino]-2-(3-hydroxyphenyl)acetamide;1,3-xylene
CID 174733860
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl 2-(benzhydrylamino)-2-phenylacetate
CID 102355499
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate
CID 107542928
methyl 2-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]-2-phenylacetate
CID 80904163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate?
The IUPAC name of methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate (CID 116795818) is methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate is COC(=O)C(Nc1nccc(N)n1)c1ccccc1.
What is the InChIKey of methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate?
The InChIKey is HHSFPEDAFDWFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-19-12(18)11(9-5-3-2-4-6-9)17-13-15-8-7-10(14)16-13/h2-8,11H,1H3,(H3,14,15,16,17).
What are the key properties of methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate?
methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate has a molecular weight of 258.28 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate is sourced from PubChem (CID 116795818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).