ethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate

C10H14N4O3S — CID 16601516

IUPACethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCC(N)=O)nc1N
InChIInChI=1S/C10H14N4O3S/c1-2-17-9(16)6-5-13-10(14-8(6)12)18-4-3-7(11)15/h5H,2-4H2,1H3,(H2,11,15)(H2,12,13,14)
InChIKeyOIYBXSPRDXXTCU-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.20
Rot. Bonds6

About ethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate (PubChem CID 16601516) has the molecular formula C10H14N4O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is ethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate
PubChem CID16601516
Molecular FormulaC10H14N4O3S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Nameethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCC(N)=O)nc1N
InChIInChI=1S/C10H14N4O3S/c1-2-17-9(16)6-5-13-10(14-8(6)12)18-4-3-7(11)15/h5H,2-4H2,1H3,(H2,11,15)(H2,12,13,14)
InChIKeyOIYBXSPRDXXTCU-UHFFFAOYSA-N
XLogP0.20
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate (CID 16601516) is ethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCCC(N)=O)nc1N.
What is the InChIKey of ethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate?
The InChIKey is OIYBXSPRDXXTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3S/c1-2-17-9(16)6-5-13-10(14-8(6)12)18-4-3-7(11)15/h5H,2-4H2,1H3,(H2,11,15)(H2,12,13,14).
What are the key properties of ethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate has a molecular weight of 270.31 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(3-amino-3-oxopropyl)sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 16601516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).