N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide

C17H20N4O4S — CID 4676183

IUPACN-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc(C)c(C)c(C)n1
InChIInChI=1S/C17H20N4O4S/c1-9-10(2)18-17(19-11(9)3)26-12(4)16(22)20-14-8-13(21(23)24)6-7-15(14)25-5/h6-8,12H,1-5H3,(H,20,22)
InChIKeyRCKDEBFNVWUISE-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.44
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide

N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide (PubChem CID 4676183) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
PubChem CID4676183
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc(C)c(C)c(C)n1
InChIInChI=1S/C17H20N4O4S/c1-9-10(2)18-17(19-11(9)3)26-12(4)16(22)20-14-8-13(21(23)24)6-7-15(14)25-5/h6-8,12H,1-5H3,(H,20,22)
InChIKeyRCKDEBFNVWUISE-UHFFFAOYSA-N
XLogP3.44
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide (CID 4676183) is N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc(C)c(C)c(C)n1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is RCKDEBFNVWUISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-9-10(2)18-17(19-11(9)3)26-12(4)16(22)20-14-8-13(21(23)24)6-7-15(14)25-5/h6-8,12H,1-5H3,(H,20,22).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 376.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 4676183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).