2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile

C21H18N4O6S — CID 163304002

IUPAC2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccccc3[N+](=O)[O-])[nH]c(=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C21H18N4O6S/c1-29-16-8-13(9-17(30-2)19(16)31-3)18-14(10-22)20(26)24-21(23-18)32-11-12-6-4-5-7-15(12)25(27)28/h4-9H,11H2,1-3H3,(H,23,24,26)
InChIKeyCFTHPLHGPRNEEF-UHFFFAOYSA-N
MW454.46 g/mol
LogP3.53
Rot. Bonds8

About 2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile

2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 163304002) has the molecular formula C21H18N4O6S and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
PubChem CID163304002
Molecular FormulaC21H18N4O6S
Molecular Weight454.46 g/mol
Exact Mass454.09
IUPAC Name2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccccc3[N+](=O)[O-])[nH]c(=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C21H18N4O6S/c1-29-16-8-13(9-17(30-2)19(16)31-3)18-14(10-22)20(26)24-21(23-18)32-11-12-6-4-5-7-15(12)25(27)28/h4-9H,11H2,1-3H3,(H,23,24,26)
InChIKeyCFTHPLHGPRNEEF-UHFFFAOYSA-N
XLogP3.53
TPSA140.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile (CID 163304002) is 2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3ccccc3[N+](=O)[O-])[nH]c(=O)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is CFTHPLHGPRNEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6S/c1-29-16-8-13(9-17(30-2)19(16)31-3)18-14(10-22)20(26)24-21(23-18)32-11-12-6-4-5-7-15(12)25(27)28/h4-9H,11H2,1-3H3,(H,23,24,26).
What are the key properties of 2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 454.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 163304002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).