4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C16H16IN3O3S — CID 168589263

IUPAC4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCOc1c(I)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C16H16IN3O3S/c1-4-5-23-14-11(17)6-9(7-12(14)22-2)13-10(8-18)15(21)20-16(19-13)24-3/h6-7H,4-5H2,1-3H3,(H,19,20,21)
InChIKeyUAZQSKIZULWBSN-UHFFFAOYSA-N
MW457.29 g/mol
LogP3.43
Rot. Bonds6

About 4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589263) has the molecular formula C16H16IN3O3S and a molecular weight of 457.29 g/mol. Its IUPAC name is 4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589263
Molecular FormulaC16H16IN3O3S
Molecular Weight457.29 g/mol
Exact Mass457.00
IUPAC Name4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCOc1c(I)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C16H16IN3O3S/c1-4-5-23-14-11(17)6-9(7-12(14)22-2)13-10(8-18)15(21)20-16(19-13)24-3/h6-7H,4-5H2,1-3H3,(H,19,20,21)
InChIKeyUAZQSKIZULWBSN-UHFFFAOYSA-N
XLogP3.43
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589244
4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589974
4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590243
4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589318
4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588404
4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589331
4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588732
4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588855
2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398080
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
2-methylsulfanyl-6-oxo-4-[4-(propoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168587973

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589263) is 4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCCOc1c(I)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OC.
What is the InChIKey of 4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is UAZQSKIZULWBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN3O3S/c1-4-5-23-14-11(17)6-9(7-12(14)22-2)13-10(8-18)15(21)20-16(19-13)24-3/h6-7H,4-5H2,1-3H3,(H,19,20,21).
What are the key properties of 4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 457.29 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).