ethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate

C16H13ClFN3O2SSe — CID 57377747

IUPACethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1[se]c(SC)c2c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C16H13ClFN3O2SSe/c1-3-23-15(22)13-12-11(16(24-2)25-13)14(20-7-19-12)21-8-4-5-10(18)9(17)6-8/h4-7H,3H2,1-2H3,(H,19,20,21)
InChIKeyBIIXGRBPUKOICY-UHFFFAOYSA-N
MW444.78 g/mol
LogP4.12
Rot. Bonds5

About ethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate

ethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 57377747) has the molecular formula C16H13ClFN3O2SSe and a molecular weight of 444.78 g/mol. Its IUPAC name is ethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate
PubChem CID57377747
Molecular FormulaC16H13ClFN3O2SSe
Molecular Weight444.78 g/mol
Exact Mass444.96
IUPAC Nameethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1[se]c(SC)c2c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C16H13ClFN3O2SSe/c1-3-23-15(22)13-12-11(16(24-2)25-13)14(20-7-19-12)21-8-4-5-10(18)9(17)6-8/h4-7H,3H2,1-2H3,(H,19,20,21)
InChIKeyBIIXGRBPUKOICY-UHFFFAOYSA-N
XLogP4.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.78
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate (CID 57377747) is ethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)c1[se]c(SC)c2c(Nc3ccc(F)c(Cl)c3)ncnc12.
What is the InChIKey of ethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is BIIXGRBPUKOICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2SSe/c1-3-23-15(22)13-12-11(16(24-2)25-13)14(20-7-19-12)21-8-4-5-10(18)9(17)6-8/h4-7H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate?
ethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 444.78 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-4-fluoroanilino)-5-methylsulfanylselenopheno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 57377747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).