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

C9H14N4O3 — CID 137007636

IUPACethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4O3/c1-3-16-6(14)4-13(2)8-7(10)9(15)12-5-11-8/h5H,3-4,10H2,1-2H3,(H,11,12,15)
InChIKeyIDCAALDNFRBALC-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.65
Rot. Bonds4

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

ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate (PubChem CID 137007636) 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)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
PubChem CID137007636
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Nameethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4O3/c1-3-16-6(14)4-13(2)8-7(10)9(15)12-5-11-8/h5H,3-4,10H2,1-2H3,(H,11,12,15)
InChIKeyIDCAALDNFRBALC-UHFFFAOYSA-N
XLogP-0.65
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate (CID 137007636) is ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate is CCOC(=O)CN(C)c1nc[nH]c(=O)c1N.
What is the InChIKey of ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate?
The InChIKey is IDCAALDNFRBALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-3-16-6(14)4-13(2)8-7(10)9(15)12-5-11-8/h5H,3-4,10H2,1-2H3,(H,11,12,15).
What are the key properties of ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate?
ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate has a molecular weight of 226.24 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 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)-methylamino]acetate is sourced from PubChem (CID 137007636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).