ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate

C22H25N5O3 — CID 71691224

IUPACethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(Nc3ccc(OC)cc3)c3ccccc3n2)CC1
InChIInChI=1S/C22H25N5O3/c1-3-30-22(28)27-14-12-26(13-15-27)21-24-19-7-5-4-6-18(19)20(25-21)23-16-8-10-17(29-2)11-9-16/h4-11H,3,12-15H2,1-2H3,(H,23,24,25)
InChIKeyVQZUBIYYSJRVEW-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.66
Rot. Bonds5

About ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate (PubChem CID 71691224) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate
PubChem CID71691224
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nameethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(Nc3ccc(OC)cc3)c3ccccc3n2)CC1
InChIInChI=1S/C22H25N5O3/c1-3-30-22(28)27-14-12-26(13-15-27)21-24-19-7-5-4-6-18(19)20(25-21)23-16-8-10-17(29-2)11-9-16/h4-11H,3,12-15H2,1-2H3,(H,23,24,25)
InChIKeyVQZUBIYYSJRVEW-UHFFFAOYSA-N
XLogP3.66
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)quinazolin-4-amine
CID 71690658
2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-phenylquinazolin-4-amine
CID 71690580
2-(4-methylpiperazin-1-yl)-N-phenylquinazolin-4-amine
CID 25178130
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylquinazolin-4-amine;hydrochloride
CID 52995635
2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-yl]amino]butan-1-ol
CID 91963216
4-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]phenol
CID 54556640
N-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]butanamide
CID 159778120
ethyl 4-(3,5-dimethoxyanilino)quinazoline-2-carboxylate
CID 6615329
N-(4-methoxyphenyl)-2-propylquinazolin-4-amine
CID 10756141
3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
CID 71691164
ethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
CID 30316107
ethyl 4-(4-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192536

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate (CID 71691224) is ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(Nc3ccc(OC)cc3)c3ccccc3n2)CC1.
What is the InChIKey of ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate?
The InChIKey is VQZUBIYYSJRVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-3-30-22(28)27-14-12-26(13-15-27)21-24-19-7-5-4-6-18(19)20(25-21)23-16-8-10-17(29-2)11-9-16/h4-11H,3,12-15H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71691224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).