ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate

C9H14N4O3 — CID 136974867

IUPACethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4O3/c1-3-16-9(15)5(2)13-7-6(10)8(14)12-4-11-7/h4-5H,3,10H2,1-2H3,(H2,11,12,13,14)
InChIKeyFIZAWMZWSHUTIV-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.28
Rot. Bonds4

About ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate

ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (PubChem CID 136974867) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
PubChem CID136974867
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Nameethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4O3/c1-3-16-9(15)5(2)13-7-6(10)8(14)12-4-11-7/h4-5H,3,10H2,1-2H3,(H2,11,12,13,14)
InChIKeyFIZAWMZWSHUTIV-UHFFFAOYSA-N
XLogP-0.28
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958424
5-amino-4-(pentan-2-ylamino)-1H-pyrimidin-6-one
CID 136973568
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-N-tert-butylpropanamide
CID 137016633
5-amino-4-(1-hydroxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136973951
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-N-cyclopropylpropanamide
CID 137016632
5-amino-4-(4-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136976716
ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956412
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956087
5-amino-4-(1-aminopentan-3-ylamino)-1H-pyrimidin-6-one
CID 137008764
5-amino-4-(6-methylheptan-2-ylamino)-1H-pyrimidin-6-one
CID 137016260
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-ethylbutanoic acid
CID 136959295
5-amino-4-[1-(4-ethylphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136974372

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (CID 136974867) is ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is CCOC(=O)C(C)Nc1nc[nH]c(=O)c1N.
What is the InChIKey of ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The InChIKey is FIZAWMZWSHUTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-3-16-9(15)5(2)13-7-6(10)8(14)12-4-11-7/h4-5H,3,10H2,1-2H3,(H2,11,12,13,14).
What are the key properties of ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate has a molecular weight of 226.24 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 136974867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).