4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C15H14BrN3O2S — CID 168588166

IUPAC4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(OC(C)C)ccc2Br)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H14BrN3O2S/c1-8(2)21-9-4-5-12(16)10(6-9)13-11(7-17)14(20)19-15(18-13)22-3/h4-6,8H,1-3H3,(H,18,19,20)
InChIKeyAHQKBZFDJPBFLE-UHFFFAOYSA-N
MW380.27 g/mol
LogP3.58
Rot. Bonds4

About 4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588166) has the molecular formula C15H14BrN3O2S and a molecular weight of 380.27 g/mol. Its IUPAC name is 4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588166
Molecular FormulaC15H14BrN3O2S
Molecular Weight380.27 g/mol
Exact Mass379.00
IUPAC Name4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(OC(C)C)ccc2Br)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H14BrN3O2S/c1-8(2)21-9-4-5-12(16)10(6-9)13-11(7-17)14(20)19-15(18-13)22-3/h4-6,8H,1-3H3,(H,18,19,20)
InChIKeyAHQKBZFDJPBFLE-UHFFFAOYSA-N
XLogP3.58
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid
CID 168590177
4-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587650
propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate
CID 168589136
4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587482
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-(2-bromo-3,4,5-trimethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589054
4-(2-hydroxy-3,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587606
4-(2-bromo-5-fluoro-4-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588324
2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile
CID 168589938
methyl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate
CID 168589164
4-(3-bromo-4-chloro-2-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588792

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588166) is 4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cc(OC(C)C)ccc2Br)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is AHQKBZFDJPBFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2S/c1-8(2)21-9-4-5-12(16)10(6-9)13-11(7-17)14(20)19-15(18-13)22-3/h4-6,8H,1-3H3,(H,18,19,20).
What are the key properties of 4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 380.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).