ethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate

C21H21N3O4 — CID 7636923

IUPACethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate
SMILESCCCOC(=O)c1cccc(Nc2nc(C(=O)OCC)nc3ccccc23)c1
InChIInChI=1S/C21H21N3O4/c1-3-12-28-20(25)14-8-7-9-15(13-14)22-18-16-10-5-6-11-17(16)23-19(24-18)21(26)27-4-2/h5-11,13H,3-4,12H2,1-2H3,(H,22,23,24)
InChIKeyJKVCJPONHGEXNM-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.12
Rot. Bonds7

About ethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate

ethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate (PubChem CID 7636923) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate
PubChem CID7636923
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Nameethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate
SMILESCCCOC(=O)c1cccc(Nc2nc(C(=O)OCC)nc3ccccc23)c1
InChIInChI=1S/C21H21N3O4/c1-3-12-28-20(25)14-8-7-9-15(13-14)22-18-16-10-5-6-11-17(16)23-19(24-18)21(26)27-4-2/h5-11,13H,3-4,12H2,1-2H3,(H,22,23,24)
InChIKeyJKVCJPONHGEXNM-UHFFFAOYSA-N
XLogP4.12
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate (CID 7636923) is ethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate is CCCOC(=O)c1cccc(Nc2nc(C(=O)OCC)nc3ccccc23)c1.
What is the InChIKey of ethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate?
The InChIKey is JKVCJPONHGEXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-12-28-20(25)14-8-7-9-15(13-14)22-18-16-10-5-6-11-17(16)23-19(24-18)21(26)27-4-2/h5-11,13H,3-4,12H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate?
ethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-propoxycarbonylanilino)quinazoline-2-carboxylate is sourced from PubChem (CID 7636923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).