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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Related Compounds

ethyl 2-[(6-amino-3,5-dichloro-2-pyridinyl)amino]acetate
CID 102756332
ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate
CID 779533
ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]acetate
CID 4126918
ethyl 2-(4-phenyldiazenylphenyl)acetate
CID 86675520
ethyl 2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]acetate
CID 80789883
ethyl 2-[(3,5-dichloro-6-hydrazinyl-2-pyridinyl)amino]acetate
CID 102761686
ethyl 2-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]acetate
CID 80993875
ethyl 2-[[2-(propan-2-ylamino)quinazolin-4-yl]amino]acetate
CID 90676310
ethyl 2-[[6-chloro-3-[(4-chlorobenzoyl)amino]-2-pyridinyl]amino]acetate
CID 15617222
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221
benzyl 2-[[5-[(2-oxo-2-phenylmethoxyethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]acetate
CID 10623339
ethyl 2-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]acetate
CID 46506951

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).