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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Related Compounds

CID 11081103
CID 11081103
CID 134141090
CID 134141090
CID 134145310
CID 134145310
CID 134153800
CID 134153800
CID 134156630
CID 134156630
CID 134157626
CID 134157626
CID 66763712
CID 66763712
CID 66764091
CID 66764091
CID 1162385
CID 1162385
CID 1187612
CID 1187612
CID 112866205
CID 112866205
CID 134132021
CID 134132021

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).