4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C12H7BrClN3O2S — CID 168588360

IUPAC4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2c(O)ccc(Cl)c2Br)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H7BrClN3O2S/c1-20-12-16-10(5(4-15)11(19)17-12)8-7(18)3-2-6(14)9(8)13/h2-3,18H,1H3,(H,16,17,19)
InChIKeySNBFUBDCLKBWBG-UHFFFAOYSA-N
MW372.63 g/mol
LogP3.15
Rot. Bonds2

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

4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588360) has the molecular formula C12H7BrClN3O2S and a molecular weight of 372.63 g/mol. Its IUPAC name is 4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588360
Molecular FormulaC12H7BrClN3O2S
Molecular Weight372.63 g/mol
Exact Mass370.91
IUPAC Name4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2c(O)ccc(Cl)c2Br)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H7BrClN3O2S/c1-20-12-16-10(5(4-15)11(19)17-12)8-7(18)3-2-6(14)9(8)13/h2-3,18H,1H3,(H,16,17,19)
InChIKeySNBFUBDCLKBWBG-UHFFFAOYSA-N
XLogP3.15
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.63
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-bromo-4-chloro-2-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588792
4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587482
4-(2-chloro-4-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588741
4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590214
4-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587559
4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588860
4-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587650
4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587836
4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588929
4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589941
4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588480
4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590100

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588360) is 4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2c(O)ccc(Cl)c2Br)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is SNBFUBDCLKBWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3O2S/c1-20-12-16-10(5(4-15)11(19)17-12)8-7(18)3-2-6(14)9(8)13/h2-3,18H,1H3,(H,16,17,19).
What are the key properties of 4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 372.63 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).