[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate

C17H17N3O4S — CID 168587858

IUPAC[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate
SMILESCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1OC(=O)C(C)C
InChIInChI=1S/C17H17N3O4S/c1-9(2)16(22)24-12-6-5-10(7-13(12)23-3)14-11(8-18)15(21)20-17(19-14)25-4/h5-7,9H,1-4H3,(H,19,20,21)
InChIKeyNRVZKIAYDOTJIU-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.60
Rot. Bonds5

About [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate

[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate (PubChem CID 168587858) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate
PubChem CID168587858
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate
SMILESCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1OC(=O)C(C)C
InChIInChI=1S/C17H17N3O4S/c1-9(2)16(22)24-12-6-5-10(7-13(12)23-3)14-11(8-18)15(21)20-17(19-14)25-4/h5-7,9H,1-4H3,(H,19,20,21)
InChIKeyNRVZKIAYDOTJIU-UHFFFAOYSA-N
XLogP2.60
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetamide
CID 168587737
[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate
CID 168589741
methyl 2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetate
CID 168589932
4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590243
4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589752
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590424
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590021
4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589735
[5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 168589820
methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate
CID 168589144
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605

Frequently Asked Questions

What is the IUPAC name of [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate?
The IUPAC name of [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate (CID 168587858) is [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate.
What is the SMILES notation for [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate?
The canonical SMILES for [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate is COc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1OC(=O)C(C)C.
What is the InChIKey of [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate?
The InChIKey is NRVZKIAYDOTJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-9(2)16(22)24-12-6-5-10(7-13(12)23-3)14-11(8-18)15(21)20-17(19-14)25-4/h5-7,9H,1-4H3,(H,19,20,21).
What are the key properties of [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate?
[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate has a molecular weight of 359.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate is sourced from PubChem (CID 168587858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).