ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate

C15H16N4O4S — CID 67156451

IUPACethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O4S/c1-4-23-14(20)10-8-16-15(24-3)18-13(10)17-11-6-5-9(2)7-12(11)19(21)22/h5-8H,4H2,1-3H3,(H,16,17,18)
InChIKeyUVOVRCFOKARPSN-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.34
Rot. Bonds6

About ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 67156451) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID67156451
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Nameethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O4S/c1-4-23-14(20)10-8-16-15(24-3)18-13(10)17-11-6-5-9(2)7-12(11)19(21)22/h5-8H,4H2,1-3H3,(H,16,17,18)
InChIKeyUVOVRCFOKARPSN-UHFFFAOYSA-N
XLogP3.34
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate (CID 67156451) is ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Nc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is UVOVRCFOKARPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-4-23-14(20)10-8-16-15(24-3)18-13(10)17-11-6-5-9(2)7-12(11)19(21)22/h5-8H,4H2,1-3H3,(H,16,17,18).
What are the key properties of ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 67156451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).