ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate

C23H22N6O4 — CID 66763795

IUPACethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cccc34)c2)o1
InChIInChI=1S/C23H22N6O4/c1-3-32-22(31)18-11-25-23(33-18)29-15-7-4-6-14(10-15)13(2)28-21-17-9-5-8-16(20(24)30)19(17)26-12-27-21/h4-13H,3H2,1-2H3,(H2,24,30)(H,25,29)(H,26,27,28)
InChIKeyASCRXOPBUNVSNJ-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.81
Rot. Bonds8

About ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate

ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate (PubChem CID 66763795) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate
PubChem CID66763795
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Nameethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cccc34)c2)o1
InChIInChI=1S/C23H22N6O4/c1-3-32-22(31)18-11-25-23(33-18)29-15-7-4-6-14(10-15)13(2)28-21-17-9-5-8-16(20(24)30)19(17)26-12-27-21/h4-13H,3H2,1-2H3,(H2,24,30)(H,25,29)(H,26,27,28)
InChIKeyASCRXOPBUNVSNJ-UHFFFAOYSA-N
XLogP3.81
TPSA145.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate (CID 66763795) is ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cccc34)c2)o1.
What is the InChIKey of ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate?
The InChIKey is ASCRXOPBUNVSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-3-32-22(31)18-11-25-23(33-18)29-15-7-4-6-14(10-15)13(2)28-21-17-9-5-8-16(20(24)30)19(17)26-12-27-21/h4-13H,3H2,1-2H3,(H2,24,30)(H,25,29)(H,26,27,28).
What are the key properties of ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate?
ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate has a molecular weight of 446.47 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 66763795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).