methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate

C13H13N3O2 — CID 94357367

IUPACmethyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate
SMILESCOC(=O)[C@@H](Nc1ncccn1)c1ccccc1
InChIInChI=1S/C13H13N3O2/c1-18-12(17)11(10-6-3-2-4-7-10)16-13-14-8-5-9-15-13/h2-9,11H,1H3,(H,14,15,16)/t11-/m0/s1
InChIKeyIAADJXIZVAEPKC-NSHDSACASA-N
MW243.27 g/mol
LogP1.80
Rot. Bonds4

About methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate

methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate (PubChem CID 94357367) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate
PubChem CID94357367
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Namemethyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate
SMILESCOC(=O)[C@@H](Nc1ncccn1)c1ccccc1
InChIInChI=1S/C13H13N3O2/c1-18-12(17)11(10-6-3-2-4-7-10)16-13-14-8-5-9-15-13/h2-9,11H,1H3,(H,14,15,16)/t11-/m0/s1
InChIKeyIAADJXIZVAEPKC-NSHDSACASA-N
XLogP1.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-methylpyrimidin-2-yl)amino]-2-phenylacetate
CID 55133777
methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate
CID 116795818
methyl (2S)-2-phenyl-2-(pyridin-2-ylamino)acetate
CID 102268915
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 (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl 2-[(6-amino-3-pyridinyl)amino]-2-phenylacetate
CID 55036159
methyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-2-phenylacetate
CID 62109864
methyl 2-phenyl-2-(pyridin-2-ylmethylamino)acetate
CID 60647783
methyl 2-[(4-methyl-3-oxopyrazin-2-yl)amino]-2-phenylacetate
CID 62939898
methyl 2-phenyl-2-[(2-pyridin-2-ylacetyl)amino]acetate
CID 62110186
methyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)-2-phenylacetate
CID 114400162

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate?
The IUPAC name of methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate (CID 94357367) is methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate.
What is the SMILES notation for methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate?
The canonical SMILES for methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate is COC(=O)[C@@H](Nc1ncccn1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate?
The InChIKey is IAADJXIZVAEPKC-NSHDSACASA-N. The full InChI is InChI=1S/C13H13N3O2/c1-18-12(17)11(10-6-3-2-4-7-10)16-13-14-8-5-9-15-13/h2-9,11H,1H3,(H,14,15,16)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate?
methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate has a molecular weight of 243.27 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate is sourced from PubChem (CID 94357367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).