ethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate

C15H16ClN5O2S — CID 130466488

IUPACethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(CS)nc(Cl)c1/N=N/c1ccccc1
InChIInChI=1S/C15H16ClN5O2S/c1-2-23-12(22)8-17-15-13(14(16)18-11(9-24)19-15)21-20-10-6-4-3-5-7-10/h3-7,24H,2,8-9H2,1H3,(H,17,18,19)/b21-20+
InChIKeyGYVBTUAUKXDNRH-QZQOTICOSA-N
MW365.85 g/mol
LogP3.95
Rot. Bonds7

About ethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate

ethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate (PubChem CID 130466488) has the molecular formula C15H16ClN5O2S and a molecular weight of 365.85 g/mol. Its IUPAC name is ethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate
PubChem CID130466488
Molecular FormulaC15H16ClN5O2S
Molecular Weight365.85 g/mol
Exact Mass365.07
IUPAC Nameethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(CS)nc(Cl)c1/N=N/c1ccccc1
InChIInChI=1S/C15H16ClN5O2S/c1-2-23-12(22)8-17-15-13(14(16)18-11(9-24)19-15)21-20-10-6-4-3-5-7-10/h3-7,24H,2,8-9H2,1H3,(H,17,18,19)/b21-20+
InChIKeyGYVBTUAUKXDNRH-QZQOTICOSA-N
XLogP3.95
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.85
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate (CID 130466488) is ethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate is CCOC(=O)CNc1nc(CS)nc(Cl)c1/N=N/c1ccccc1.
What is the InChIKey of ethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate?
The InChIKey is GYVBTUAUKXDNRH-QZQOTICOSA-N. The full InChI is InChI=1S/C15H16ClN5O2S/c1-2-23-12(22)8-17-15-13(14(16)18-11(9-24)19-15)21-20-10-6-4-3-5-7-10/h3-7,24H,2,8-9H2,1H3,(H,17,18,19)/b21-20+.
What are the key properties of ethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate?
ethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate has a molecular weight of 365.85 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-chloro-5-phenyldiazenyl-2-(sulfanylmethyl)pyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 130466488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).