ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate

C9H13N3O3 — CID 136956412

IUPACethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C9H13N3O3/c1-3-15-9(14)6(2)12-7-4-8(13)11-5-10-7/h4-6H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyHHFCKKIQAGAPHE-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.13
Rot. Bonds4

About ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate

ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate (PubChem CID 136956412) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
PubChem CID136956412
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C9H13N3O3/c1-3-15-9(14)6(2)12-7-4-8(13)11-5-10-7/h4-6H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyHHFCKKIQAGAPHE-UHFFFAOYSA-N
XLogP0.13
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-ethoxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136956387
ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136974867
2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid
CID 136959396
5-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136972346
4-(pent-4-en-2-ylamino)-1H-pyrimidin-6-one
CID 136977021
2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959337
3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959349
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136956404
ethyl 2-[(6-methyl-2-pyridinyl)amino]propanoate
CID 61499213
ethyl 2-[(5-tert-butyl-2-pyridinyl)amino]propanoate
CID 114011564
ethyl 2-[(6-hydrazinyl-2-propan-2-ylpyrimidin-4-yl)amino]propanoate
CID 80964798
ethyl 2-[(2-hydrazinyl-6-methylpyrimidin-4-yl)amino]propanoate
CID 80897570

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate (CID 136956412) is ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate is CCOC(=O)C(C)Nc1cc(=O)[nH]cn1.
What is the InChIKey of ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The InChIKey is HHFCKKIQAGAPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-3-15-9(14)6(2)12-7-4-8(13)11-5-10-7/h4-6H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate has a molecular weight of 211.22 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 136956412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).