ethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate

C26H25N5O5 — CID 134133455

IUPACethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc3c(Nc4cc(OC)cc(OC)c4)ncnc23)cc1
InChIInChI=1S/C26H25N5O5/c1-4-36-25(32)16-8-10-17(11-9-16)30-26(33)31-22-7-5-6-21-23(22)27-15-28-24(21)29-18-12-19(34-2)14-20(13-18)35-3/h5-15H,4H2,1-3H3,(H,27,28,29)(H2,30,31,33)
InChIKeyRQXPBUNLPZYRPU-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.21
Rot. Bonds8

About ethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate

ethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate (PubChem CID 134133455) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is ethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate
PubChem CID134133455
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC Nameethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc3c(Nc4cc(OC)cc(OC)c4)ncnc23)cc1
InChIInChI=1S/C26H25N5O5/c1-4-36-25(32)16-8-10-17(11-9-16)30-26(33)31-22-7-5-6-21-23(22)27-15-28-24(21)29-18-12-19(34-2)14-20(13-18)35-3/h5-15H,4H2,1-3H3,(H,27,28,29)(H2,30,31,33)
InChIKeyRQXPBUNLPZYRPU-UHFFFAOYSA-N
XLogP5.21
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate (CID 134133455) is ethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2cccc3c(Nc4cc(OC)cc(OC)c4)ncnc23)cc1.
What is the InChIKey of ethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate?
The InChIKey is RQXPBUNLPZYRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5/c1-4-36-25(32)16-8-10-17(11-9-16)30-26(33)31-22-7-5-6-21-23(22)27-15-28-24(21)29-18-12-19(34-2)14-20(13-18)35-3/h5-15H,4H2,1-3H3,(H,27,28,29)(H2,30,31,33).
What are the key properties of ethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate?
ethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate has a molecular weight of 487.52 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3,5-dimethoxyanilino)quinazolin-8-yl]carbamoylamino]benzoate is sourced from PubChem (CID 134133455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).