(4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate

C21H19N3O4S — CID 7805089

IUPAC(4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCc1cc(C)nc(SCc2ccccc2C(=O)OCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H19N3O4S/c1-14-11-15(2)23-21(22-14)29-13-17-5-3-4-6-19(17)20(25)28-12-16-7-9-18(10-8-16)24(26)27/h3-11H,12-13H2,1-2H3
InChIKeyIRPUPHPLOQSHLU-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.65
Rot. Bonds7

About (4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate

(4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 7805089) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID7805089
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name(4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCc1cc(C)nc(SCc2ccccc2C(=O)OCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H19N3O4S/c1-14-11-15(2)23-21(22-14)29-13-17-5-3-4-6-19(17)20(25)28-12-16-7-9-18(10-8-16)24(26)27/h3-11H,12-13H2,1-2H3
InChIKeyIRPUPHPLOQSHLU-UHFFFAOYSA-N
XLogP4.65
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805114
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805067
2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine
CID 46033925
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 46154781
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805117
(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate
CID 140966954
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate
CID 8824958
[4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate
CID 126182739

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate (CID 7805089) is (4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate is Cc1cc(C)nc(SCc2ccccc2C(=O)OCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is IRPUPHPLOQSHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-14-11-15(2)23-21(22-14)29-13-17-5-3-4-6-19(17)20(25)28-12-16-7-9-18(10-8-16)24(26)27/h3-11H,12-13H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
(4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 409.47 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7805089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).