4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C18H18BrN3O4S — CID 168589419

IUPAC4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(Br)ccc2OCCC2OCCCO2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H18BrN3O4S/c1-27-18-21-16(13(10-20)17(23)22-18)12-9-11(19)3-4-14(12)24-8-5-15-25-6-2-7-26-15/h3-4,9,15H,2,5-8H2,1H3,(H,21,22,23)
InChIKeyTTYMNNVJZGPZTG-UHFFFAOYSA-N
MW452.33 g/mol
LogP3.32
Rot. Bonds6

About 4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589419) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is 4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589419
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(Br)ccc2OCCC2OCCCO2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H18BrN3O4S/c1-27-18-21-16(13(10-20)17(23)22-18)12-9-11(19)3-4-14(12)24-8-5-15-25-6-2-7-26-15/h3-4,9,15H,2,5-8H2,1H3,(H,21,22,23)
InChIKeyTTYMNNVJZGPZTG-UHFFFAOYSA-N
XLogP3.32
TPSA97.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-2-hexoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588039
4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587482
4-[5-methyl-2-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588060
4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590192
2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane
CID 115402495
4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588473
4-[3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586415
4-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587650
4-(2,3-dibromo-4,5-diethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589269
4-(2-chloro-4-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588741
2-[2-(5-bromo-2-fluorophenoxy)ethyl]-1,3-dioxane
CID 91636277
4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588732

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589419) is 4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cc(Br)ccc2OCCC2OCCCO2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is TTYMNNVJZGPZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-27-18-21-16(13(10-20)17(23)22-18)12-9-11(19)3-4-14(12)24-8-5-15-25-6-2-7-26-15/h3-4,9,15H,2,5-8H2,1H3,(H,21,22,23).
What are the key properties of 4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 452.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).