ethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate

C21H17ClN6O2 — CID 16910714

IUPACethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(Cl)cc3)c3nccnc3n2)cc1
InChIInChI=1S/C21H17ClN6O2/c1-2-30-20(29)13-3-7-16(8-4-13)26-21-27-18-17(23-11-12-24-18)19(28-21)25-15-9-5-14(22)6-10-15/h3-12H,2H2,1H3,(H2,24,25,26,27,28)
InChIKeyXTPOPDGVENHAMW-UHFFFAOYSA-N
MW420.86 g/mol
LogP4.74
Rot. Bonds6

About ethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate

ethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate (PubChem CID 16910714) has the molecular formula C21H17ClN6O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is ethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate
PubChem CID16910714
Molecular FormulaC21H17ClN6O2
Molecular Weight420.86 g/mol
Exact Mass420.11
IUPAC Nameethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(Cl)cc3)c3nccnc3n2)cc1
InChIInChI=1S/C21H17ClN6O2/c1-2-30-20(29)13-3-7-16(8-4-13)26-21-27-18-17(23-11-12-24-18)19(28-21)25-15-9-5-14(22)6-10-15/h3-12H,2H2,1H3,(H2,24,25,26,27,28)
InChIKeyXTPOPDGVENHAMW-UHFFFAOYSA-N
XLogP4.74
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate (CID 16910714) is ethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Nc3ccc(Cl)cc3)c3nccnc3n2)cc1.
What is the InChIKey of ethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate?
The InChIKey is XTPOPDGVENHAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2/c1-2-30-20(29)13-3-7-16(8-4-13)26-21-27-18-17(23-11-12-24-18)19(28-21)25-15-9-5-14(22)6-10-15/h3-12H,2H2,1H3,(H2,24,25,26,27,28).
What are the key properties of ethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate?
ethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate has a molecular weight of 420.86 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-chloroanilino)pteridin-2-yl]amino]benzoate is sourced from PubChem (CID 16910714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).