ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate

C16H20N4O3S — CID 135976864

IUPACethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate
SMILESCCOC(=O)c1ccc(SCCCc2c(N)nc(N)[nH]c2=O)cc1
InChIInChI=1S/C16H20N4O3S/c1-2-23-15(22)10-5-7-11(8-6-10)24-9-3-4-12-13(17)19-16(18)20-14(12)21/h5-8H,2-4,9H2,1H3,(H5,17,18,19,20,21)
InChIKeyZCTAXVAQTOGPQQ-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.84
Rot. Bonds7

About ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate

ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate (PubChem CID 135976864) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate
PubChem CID135976864
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Nameethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate
SMILESCCOC(=O)c1ccc(SCCCc2c(N)nc(N)[nH]c2=O)cc1
InChIInChI=1S/C16H20N4O3S/c1-2-23-15(22)10-5-7-11(8-6-10)24-9-3-4-12-13(17)19-16(18)20-14(12)21/h5-8H,2-4,9H2,1H3,(H5,17,18,19,20,21)
InChIKeyZCTAXVAQTOGPQQ-UHFFFAOYSA-N
XLogP1.84
TPSA124.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-propylsulfanylbenzoate
CID 82553757
methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate
CID 136502411
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate
CID 135548178
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate
CID 135426807
ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate
CID 135692615
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate
CID 135440348
ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate
CID 42637306
2,4-diamino-5-[3-(dimethylamino)propyl]-1H-pyrimidin-6-one
CID 170867331
ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate
CID 126180258
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
ethyl 4-aminobenzoate
CID 2337
ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647714

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate?
The IUPAC name of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate (CID 135976864) is ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate.
What is the SMILES notation for ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate?
The canonical SMILES for ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate is CCOC(=O)c1ccc(SCCCc2c(N)nc(N)[nH]c2=O)cc1.
What is the InChIKey of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate?
The InChIKey is ZCTAXVAQTOGPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-2-23-15(22)10-5-7-11(8-6-10)24-9-3-4-12-13(17)19-16(18)20-14(12)21/h5-8H,2-4,9H2,1H3,(H5,17,18,19,20,21).
What are the key properties of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate?
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate has a molecular weight of 348.43 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate is sourced from PubChem (CID 135976864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).