ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate

C16H18N4O4S — CID 67157297

IUPACethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4S/c1-5-24-15(21)11-8-17-16(25-4)19-14(11)18-12-6-9(2)10(3)7-13(12)20(22)23/h6-8H,5H2,1-4H3,(H,17,18,19)
InChIKeyUGZGOLVFYNNVPD-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.64
Rot. Bonds6

About ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 67157297) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID67157297
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Nameethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4S/c1-5-24-15(21)11-8-17-16(25-4)19-14(11)18-12-6-9(2)10(3)7-13(12)20(22)23/h6-8H,5H2,1-4H3,(H,17,18,19)
InChIKeyUGZGOLVFYNNVPD-UHFFFAOYSA-N
XLogP3.64
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.64
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-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate (CID 67157297) is ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Nc1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is UGZGOLVFYNNVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-5-24-15(21)11-8-17-16(25-4)19-14(11)18-12-6-9(2)10(3)7-13(12)20(22)23/h6-8H,5H2,1-4H3,(H,17,18,19).
What are the key properties of ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 67157297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).