ethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate

C9H14N4O4 — CID 68989458

IUPACethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate
SMILESCCOC(=O)CCn1c(=O)[nH]c(N)c(N)c1=O
InChIInChI=1S/C9H14N4O4/c1-2-17-5(14)3-4-13-8(15)6(10)7(11)12-9(13)16/h2-4,10-11H2,1H3,(H,12,16)
InChIKeyFROOHEGZPRRRFU-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.35
Rot. Bonds4

About ethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate

ethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate (PubChem CID 68989458) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate
PubChem CID68989458
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Nameethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate
SMILESCCOC(=O)CCn1c(=O)[nH]c(N)c(N)c1=O
InChIInChI=1S/C9H14N4O4/c1-2-17-5(14)3-4-13-8(15)6(10)7(11)12-9(13)16/h2-4,10-11H2,1H3,(H,12,16)
InChIKeyFROOHEGZPRRRFU-UHFFFAOYSA-N
XLogP-1.35
TPSA133.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate?
The IUPAC name of ethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate (CID 68989458) is ethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate?
The canonical SMILES for ethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate is CCOC(=O)CCn1c(=O)[nH]c(N)c(N)c1=O.
What is the InChIKey of ethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate?
The InChIKey is FROOHEGZPRRRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-2-17-5(14)3-4-13-8(15)6(10)7(11)12-9(13)16/h2-4,10-11H2,1H3,(H,12,16).
What are the key properties of ethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate?
ethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate has a molecular weight of 242.23 g/mol, XLogP of -1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)propanoate is sourced from PubChem (CID 68989458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).