ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate

C13H13N3O2S — CID 82795923

IUPACethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(N)c(Sc2ncccn2)c1
InChIInChI=1S/C13H13N3O2S/c1-2-18-12(17)9-4-5-10(14)11(8-9)19-13-15-6-3-7-16-13/h3-8H,2,14H2,1H3
InChIKeyRHPXGBDZJPZZRD-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.39
Rot. Bonds4

About ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate

ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate (PubChem CID 82795923) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate
PubChem CID82795923
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Nameethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(N)c(Sc2ncccn2)c1
InChIInChI=1S/C13H13N3O2S/c1-2-18-12(17)9-4-5-10(14)11(8-9)19-13-15-6-3-7-16-13/h3-8H,2,14H2,1H3
InChIKeyRHPXGBDZJPZZRD-UHFFFAOYSA-N
XLogP2.39
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate
CID 82795766
ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate
CID 82795987
ethyl 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924165
ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 82779803
ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate
CID 107752951
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate
CID 61305432
ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3-[(2-amino-3-pyridinyl)oxy]-4-chlorobenzoate
CID 66995186
ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate?
The IUPAC name of ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate (CID 82795923) is ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate.
What is the SMILES notation for ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate?
The canonical SMILES for ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate is CCOC(=O)c1ccc(N)c(Sc2ncccn2)c1.
What is the InChIKey of ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate?
The InChIKey is RHPXGBDZJPZZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-18-12(17)9-4-5-10(14)11(8-9)19-13-15-6-3-7-16-13/h3-8H,2,14H2,1H3.
What are the key properties of ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate?
ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate has a molecular weight of 275.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate is sourced from PubChem (CID 82795923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).