ethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate

C22H21Cl2N3O3 — CID 152536366

IUPACethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C\c1nc(Cc2ccc(OC)c(Cl)c2)c2c(N)c(Cl)ccc2n1
InChIInChI=1S/C22H21Cl2N3O3/c1-4-30-22(28)12(2)9-19-26-16-7-6-14(23)21(25)20(16)17(27-19)11-13-5-8-18(29-3)15(24)10-13/h5-10H,4,11,25H2,1-3H3/b12-9-
InChIKeyYKPUYMCWCWFVRR-XFXZXTDPSA-N
MW446.33 g/mol
LogP5.08
Rot. Bonds6

About ethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate

ethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate (PubChem CID 152536366) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is ethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate
PubChem CID152536366
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Nameethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C\c1nc(Cc2ccc(OC)c(Cl)c2)c2c(N)c(Cl)ccc2n1
InChIInChI=1S/C22H21Cl2N3O3/c1-4-30-22(28)12(2)9-19-26-16-7-6-14(23)21(25)20(16)17(27-19)11-13-5-8-18(29-3)15(24)10-13/h5-10H,4,11,25H2,1-3H3/b12-9-
InChIKeyYKPUYMCWCWFVRR-XFXZXTDPSA-N
XLogP5.08
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate (CID 152536366) is ethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C\c1nc(Cc2ccc(OC)c(Cl)c2)c2c(N)c(Cl)ccc2n1.
What is the InChIKey of ethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate?
The InChIKey is YKPUYMCWCWFVRR-XFXZXTDPSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-4-30-22(28)12(2)9-19-26-16-7-6-14(23)21(25)20(16)17(27-19)11-13-5-8-18(29-3)15(24)10-13/h5-10H,4,11,25H2,1-3H3/b12-9-.
What are the key properties of ethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate?
ethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate has a molecular weight of 446.33 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 152536366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).