2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride

C18H13ClN4O3S — CID 163326093

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C18H12N4O3S.ClH/c19-10-15-16(13-4-2-1-3-5-13)20-18(21-17(15)23)26-11-12-6-8-14(9-7-12)22(24)25;/h1-9H,11H2,(H,20,21,23);1H
InChIKeyHYWWEQJGLUISPZ-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.93
Rot. Bonds5

About 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride

2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride (PubChem CID 163326093) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
PubChem CID163326093
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C18H12N4O3S.ClH/c19-10-15-16(13-4-2-1-3-5-13)20-18(21-17(15)23)26-11-12-6-8-14(9-7-12)22(24)25;/h1-9H,11H2,(H,20,21,23);1H
InChIKeyHYWWEQJGLUISPZ-UHFFFAOYSA-N
XLogP3.93
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
CID 135872784
2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162675089
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
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
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135517764
methyl 4-[[5-cyano-6-oxo-4-(4-phenylsulfanylphenyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 155818129
2-[[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]methylsulfanyl]-6-oxo-4-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile
CID 136968988
2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride
CID 163326036
2-[[4-[[5-isocyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137100564

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride (CID 163326093) is 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride is Cl.N#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride?
The InChIKey is HYWWEQJGLUISPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3S.ClH/c19-10-15-16(13-4-2-1-3-5-13)20-18(21-17(15)23)26-11-12-6-8-14(9-7-12)22(24)25;/h1-9H,11H2,(H,20,21,23);1H.
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride?
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride has a molecular weight of 400.85 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 163326093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).