2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid

C21H19N3O7S — CID 19769590

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid
SMILESCOc1ccc(CSC2=NC(C)=C(C(=O)O)C(c3ccccc3[N+](=O)[O-])N2C(=O)O)cc1
InChIInChI=1S/C21H19N3O7S/c1-12-17(19(25)26)18(15-5-3-4-6-16(15)24(29)30)23(21(27)28)20(22-12)32-11-13-7-9-14(31-2)10-8-13/h3-10,18H,11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVKIFRVXURQUZON-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.29
Rot. Bonds6

About 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid

2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid (PubChem CID 19769590) has the molecular formula C21H19N3O7S and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid
PubChem CID19769590
Molecular FormulaC21H19N3O7S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid
SMILESCOc1ccc(CSC2=NC(C)=C(C(=O)O)C(c3ccccc3[N+](=O)[O-])N2C(=O)O)cc1
InChIInChI=1S/C21H19N3O7S/c1-12-17(19(25)26)18(15-5-3-4-6-16(15)24(29)30)23(21(27)28)20(22-12)32-11-13-7-9-14(31-2)10-8-13/h3-10,18H,11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVKIFRVXURQUZON-UHFFFAOYSA-N
XLogP4.29
TPSA142.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
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 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid (CID 19769590) is 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid is COc1ccc(CSC2=NC(C)=C(C(=O)O)C(c3ccccc3[N+](=O)[O-])N2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid?
The InChIKey is VKIFRVXURQUZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-12-17(19(25)26)18(15-5-3-4-6-16(15)24(29)30)23(21(27)28)20(22-12)32-11-13-7-9-14(31-2)10-8-13/h3-10,18H,11H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid?
2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid has a molecular weight of 457.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(2-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylic acid is sourced from PubChem (CID 19769590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).