ethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate

C14H16N6O4S2 — CID 3214281

IUPACethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SSc2ncc(C(=O)OCC)c(N)n2)nc1N
InChIInChI=1S/C14H16N6O4S2/c1-3-23-11(21)7-5-17-13(19-9(7)15)25-26-14-18-6-8(10(16)20-14)12(22)24-4-2/h5-6H,3-4H2,1-2H3,(H2,15,17,19)(H2,16,18,20)
InChIKeySLROENSFBCEPLE-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.58
Rot. Bonds7

About ethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate (PubChem CID 3214281) has the molecular formula C14H16N6O4S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate
PubChem CID3214281
Molecular FormulaC14H16N6O4S2
Molecular Weight396.45 g/mol
Exact Mass396.07
IUPAC Nameethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SSc2ncc(C(=O)OCC)c(N)n2)nc1N
InChIInChI=1S/C14H16N6O4S2/c1-3-23-11(21)7-5-17-13(19-9(7)15)25-26-14-18-6-8(10(16)20-14)12(22)24-4-2/h5-6H,3-4H2,1-2H3,(H2,15,17,19)(H2,16,18,20)
InChIKeySLROENSFBCEPLE-UHFFFAOYSA-N
XLogP1.58
TPSA156.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate (CID 3214281) is ethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SSc2ncc(C(=O)OCC)c(N)n2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate?
The InChIKey is SLROENSFBCEPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4S2/c1-3-23-11(21)7-5-17-13(19-9(7)15)25-26-14-18-6-8(10(16)20-14)12(22)24-4-2/h5-6H,3-4H2,1-2H3,(H2,15,17,19)(H2,16,18,20).
What are the key properties of ethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(4-amino-5-ethoxycarbonylpyrimidin-2-yl)disulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 3214281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).