ethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate

C23H20N4O2 — CID 1192552

IUPACethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(Nc3ccccc3)cc2)c2ccccc2n1
InChIInChI=1S/C23H20N4O2/c1-2-29-23(28)22-26-20-11-7-6-10-19(20)21(27-22)25-18-14-12-17(13-15-18)24-16-8-4-3-5-9-16/h3-15,24H,2H2,1H3,(H,25,26,27)
InChIKeyUNOMFBSHXIYLIY-UHFFFAOYSA-N
MW384.44 g/mol
LogP5.29
Rot. Bonds6

About ethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate

ethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate (PubChem CID 1192552) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate
PubChem CID1192552
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Nameethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(Nc3ccccc3)cc2)c2ccccc2n1
InChIInChI=1S/C23H20N4O2/c1-2-29-23(28)22-26-20-11-7-6-10-19(20)21(27-22)25-18-14-12-17(13-15-18)24-16-8-4-3-5-9-16/h3-15,24H,2H2,1H3,(H,25,26,27)
InChIKeyUNOMFBSHXIYLIY-UHFFFAOYSA-N
XLogP5.29
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate (CID 1192552) is ethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate is CCOC(=O)c1nc(Nc2ccc(Nc3ccccc3)cc2)c2ccccc2n1.
What is the InChIKey of ethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate?
The InChIKey is UNOMFBSHXIYLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-2-29-23(28)22-26-20-11-7-6-10-19(20)21(27-22)25-18-14-12-17(13-15-18)24-16-8-4-3-5-9-16/h3-15,24H,2H2,1H3,(H,25,26,27).
What are the key properties of ethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate?
ethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-anilinoanilino)quinazoline-2-carboxylate is sourced from PubChem (CID 1192552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).