4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C16H10BrN3OS — CID 168588929

IUPAC4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc3ccccc3c2Br)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H10BrN3OS/c1-22-16-19-14(12(8-18)15(21)20-16)11-7-6-9-4-2-3-5-10(9)13(11)17/h2-7H,1H3,(H,19,20,21)
InChIKeyDIVLVLJKSQPSSQ-UHFFFAOYSA-N
MW372.25 g/mol
LogP3.95
Rot. Bonds2

About 4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588929) has the molecular formula C16H10BrN3OS and a molecular weight of 372.25 g/mol. Its IUPAC name is 4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588929
Molecular FormulaC16H10BrN3OS
Molecular Weight372.25 g/mol
Exact Mass370.97
IUPAC Name4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc3ccccc3c2Br)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H10BrN3OS/c1-22-16-19-14(12(8-18)15(21)20-16)11-7-6-9-4-2-3-5-10(9)13(11)17/h2-7H,1H3,(H,19,20,21)
InChIKeyDIVLVLJKSQPSSQ-UHFFFAOYSA-N
XLogP3.95
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-fluoronaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588585
4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587836
4-(4-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588926
4-(3-bromo-4-chloro-2-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588792
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile
CID 168589938
4-(2-bromo-3,4,5-trimethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589054
4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589780
4-(2,3-dibromo-4,5-diethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589269
4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587482
2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid
CID 168590388

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588929) is 4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc3ccccc3c2Br)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is DIVLVLJKSQPSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3OS/c1-22-16-19-14(12(8-18)15(21)20-16)11-7-6-9-4-2-3-5-10(9)13(11)17/h2-7H,1H3,(H,19,20,21).
What are the key properties of 4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 372.25 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).