ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate

C14H14IN3O2S — CID 59199536

IUPACethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1ccc(I)cc1
InChIInChI=1S/C14H14IN3O2S/c1-3-20-13(19)11-8-16-14(21-2)18-12(11)17-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3,(H,16,17,18)
InChIKeyLJERDPROULWGET-UHFFFAOYSA-N
MW415.26 g/mol
LogP3.72
Rot. Bonds5

About ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 59199536) has the molecular formula C14H14IN3O2S and a molecular weight of 415.26 g/mol. Its IUPAC name is ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID59199536
Molecular FormulaC14H14IN3O2S
Molecular Weight415.26 g/mol
Exact Mass414.99
IUPAC Nameethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1ccc(I)cc1
InChIInChI=1S/C14H14IN3O2S/c1-3-20-13(19)11-8-16-14(21-2)18-12(11)17-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3,(H,16,17,18)
InChIKeyLJERDPROULWGET-UHFFFAOYSA-N
XLogP3.72
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate (CID 59199536) is ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Nc1ccc(I)cc1.
What is the InChIKey of ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is LJERDPROULWGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O2S/c1-3-20-13(19)11-8-16-14(21-2)18-12(11)17-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 415.26 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 59199536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).