butyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate

C18H19N3O3S — CID 135893102

IUPACbutyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCCCOC(=O)C(C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H19N3O3S/c1-3-4-10-24-17(23)12(2)25-18-20-15(13-8-6-5-7-9-13)14(11-19)16(22)21-18/h5-9,12H,3-4,10H2,1-2H3,(H,20,21,22)
InChIKeyIXYRMKKRSKTSKQ-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.13
Rot. Bonds7

About butyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate

butyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 135893102) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is butyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namebutyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID135893102
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Namebutyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCCCOC(=O)C(C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H19N3O3S/c1-3-4-10-24-17(23)12(2)25-18-20-15(13-8-6-5-7-9-13)14(11-19)16(22)21-18/h5-9,12H,3-4,10H2,1-2H3,(H,20,21,22)
InChIKeyIXYRMKKRSKTSKQ-UHFFFAOYSA-N
XLogP3.13
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552470
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135667079
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135781022
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 136783780
propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 135537838
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 135827624
benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552814
benzyl (2R)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552815
(2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 135552519
methyl 4-[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate;hydrochloride
CID 163326086
(2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 135827626

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of butyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate (CID 135893102) is butyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for butyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for butyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate is CCCCOC(=O)C(C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of butyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is IXYRMKKRSKTSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-4-10-24-17(23)12(2)25-18-20-15(13-8-6-5-7-9-13)14(11-19)16(22)21-18/h5-9,12H,3-4,10H2,1-2H3,(H,20,21,22).
What are the key properties of butyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate?
butyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 357.44 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 135893102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).