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

C18H12N4O3S — CID 135410602

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C18H12N4O3S/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)
InChIKeyUULFOUCELPTWQU-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.51
Rot. Bonds5

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

2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135410602) has the molecular formula C18H12N4O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135410602
Molecular FormulaC18H12N4O3S
Molecular Weight364.39 g/mol
Exact Mass364.06
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C18H12N4O3S/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)
InChIKeyUULFOUCELPTWQU-UHFFFAOYSA-N
XLogP3.51
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.51
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;hydrochloride
CID 163326093
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-[[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
4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588672

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135410602) is 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is 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?
The InChIKey is UULFOUCELPTWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3S/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).
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 364.39 g/mol, XLogP of 3.51, 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 is sourced from PubChem (CID 135410602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).