methyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate

C8H8ClN3O3S — CID 11499906

IUPACmethyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(N)nc(Cl)c1C=O
InChIInChI=1S/C8H8ClN3O3S/c1-15-5(14)3-16-7-4(2-13)6(9)11-8(10)12-7/h2H,3H2,1H3,(H2,10,11,12)
InChIKeyVBYVOCNWEUOONE-UHFFFAOYSA-N
MW261.69 g/mol
LogP0.79
Rot. Bonds4

About methyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate

methyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate (PubChem CID 11499906) has the molecular formula C8H8ClN3O3S and a molecular weight of 261.69 g/mol. Its IUPAC name is methyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
PubChem CID11499906
Molecular FormulaC8H8ClN3O3S
Molecular Weight261.69 g/mol
Exact Mass261.00
IUPAC Namemethyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(N)nc(Cl)c1C=O
InChIInChI=1S/C8H8ClN3O3S/c1-15-5(14)3-16-7-4(2-13)6(9)11-8(10)12-7/h2H,3H2,1H3,(H2,10,11,12)
InChIKeyVBYVOCNWEUOONE-UHFFFAOYSA-N
XLogP0.79
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate (CID 11499906) is methyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1nc(N)nc(Cl)c1C=O.
What is the InChIKey of methyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is VBYVOCNWEUOONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O3S/c1-15-5(14)3-16-7-4(2-13)6(9)11-8(10)12-7/h2H,3H2,1H3,(H2,10,11,12).
What are the key properties of methyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate?
methyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 261.69 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 11499906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).