2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C18H12BrN3OS — CID 162675089

IUPAC2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(Br)c2)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C18H12BrN3OS/c19-14-8-4-7-13(9-14)16-15(10-20)17(23)22-18(21-16)24-11-12-5-2-1-3-6-12/h1-9H,11H2,(H,21,22,23)
InChIKeyAWRPQEKPYGVECN-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.36
Rot. Bonds4

About 2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 162675089) has the molecular formula C18H12BrN3OS and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID162675089
Molecular FormulaC18H12BrN3OS
Molecular Weight398.29 g/mol
Exact Mass396.99
IUPAC Name2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(Br)c2)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C18H12BrN3OS/c19-14-8-4-7-13(9-14)16-15(10-20)17(23)22-18(21-16)24-11-12-5-2-1-3-6-12/h1-9H,11H2,(H,21,22,23)
InChIKeyAWRPQEKPYGVECN-UHFFFAOYSA-N
XLogP4.36
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.36
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

2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
CID 163326093
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135517764
2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135537593
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
2-[[4-[amino(methyl)amino]phenyl]methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 143201663
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile
CID 136968977
4-[3-(4-ethylphenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587787
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907772
2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile
CID 136968988

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 162675089) is 2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc(Br)c2)nc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is AWRPQEKPYGVECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3OS/c19-14-8-4-7-13(9-14)16-15(10-20)17(23)22-18(21-16)24-11-12-5-2-1-3-6-12/h1-9H,11H2,(H,21,22,23).
What are the key properties of 2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 398.29 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 162675089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).