ethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate

C26H21N5O2S — CID 67055893

IUPACethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2nc(N(C)c3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1
InChIInChI=1S/C26H21N5O2S/c1-3-33-26(32)25-29-20(16-34-25)23-28-19-13-9-12-18(17-10-5-4-6-11-17)22(19)24(30-23)31(2)21-14-7-8-15-27-21/h4-16H,3H2,1-2H3
InChIKeyGUXBJROPICXKRQ-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.76
Rot. Bonds6

About ethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate

ethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate (PubChem CID 67055893) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is ethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate
PubChem CID67055893
Molecular FormulaC26H21N5O2S
Molecular Weight467.55 g/mol
Exact Mass467.14
IUPAC Nameethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2nc(N(C)c3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1
InChIInChI=1S/C26H21N5O2S/c1-3-33-26(32)25-29-20(16-34-25)23-28-19-13-9-12-18(17-10-5-4-6-11-17)22(19)24(30-23)31(2)21-14-7-8-15-27-21/h4-16H,3H2,1-2H3
InChIKeyGUXBJROPICXKRQ-UHFFFAOYSA-N
XLogP5.76
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate (CID 67055893) is ethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2nc(N(C)c3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1.
What is the InChIKey of ethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is GUXBJROPICXKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S/c1-3-33-26(32)25-29-20(16-34-25)23-28-19-13-9-12-18(17-10-5-4-6-11-17)22(19)24(30-23)31(2)21-14-7-8-15-27-21/h4-16H,3H2,1-2H3.
What are the key properties of ethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 67055893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).