4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C18H20BrN3O3S — CID 168589318

IUPAC4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCOc1c(Br)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OCC
InChIInChI=1S/C18H20BrN3O3S/c1-4-6-7-25-16-13(19)8-11(9-14(16)24-5-2)15-12(10-20)17(23)22-18(21-15)26-3/h8-9H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyHKBMXDDWOAMIEK-UHFFFAOYSA-N
MW438.35 g/mol
LogP4.37
Rot. Bonds8

About 4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589318) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is 4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589318
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC Name4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCOc1c(Br)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OCC
InChIInChI=1S/C18H20BrN3O3S/c1-4-6-7-25-16-13(19)8-11(9-14(16)24-5-2)15-12(10-20)17(23)22-18(21-15)26-3/h8-9H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyHKBMXDDWOAMIEK-UHFFFAOYSA-N
XLogP4.37
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 54.37
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 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate
CID 168589160
4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589974
4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588855
4-(2,3-dibromo-4,5-diethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589269
4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589244
4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588732
4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589263
4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589941
4-(4-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588926
2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoic acid
CID 168589886
4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590243
4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589683

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589318) is 4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCCCOc1c(Br)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OCC.
What is the InChIKey of 4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is HKBMXDDWOAMIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c1-4-6-7-25-16-13(19)8-11(9-14(16)24-5-2)15-12(10-20)17(23)22-18(21-15)26-3/h8-9H,4-7H2,1-3H3,(H,21,22,23).
What are the key properties of 4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 438.35 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).