ethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate

C24H25ClN4O3 — CID 89219457

IUPACethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESC=C(OC)c1ccc2c(N3CCN(C(=O)OCC)CC3)nc(-c3ccccc3Cl)nc2c1
InChIInChI=1S/C24H25ClN4O3/c1-4-32-24(30)29-13-11-28(12-14-29)23-19-10-9-17(16(2)31-3)15-21(19)26-22(27-23)18-7-5-6-8-20(18)25/h5-10,15H,2,4,11-14H2,1,3H3
InChIKeyBPPGPJGJOBPMJW-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.85
Rot. Bonds5

About ethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 89219457) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is ethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID89219457
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Nameethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESC=C(OC)c1ccc2c(N3CCN(C(=O)OCC)CC3)nc(-c3ccccc3Cl)nc2c1
InChIInChI=1S/C24H25ClN4O3/c1-4-32-24(30)29-13-11-28(12-14-29)23-19-10-9-17(16(2)31-3)15-21(19)26-22(27-23)18-7-5-6-8-20(18)25/h5-10,15H,2,4,11-14H2,1,3H3
InChIKeyBPPGPJGJOBPMJW-UHFFFAOYSA-N
XLogP4.85
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid
CID 25130746
methyl 4-(4-acetylpiperazin-1-yl)-2-(2-chlorophenyl)quinazoline-7-carboxylate
CID 25130415
ethyl 4-(7-tert-butyl-2-chloroquinazolin-4-yl)piperazine-1-carboxylate
CID 86633459
[4-[7-chloro-2-(2-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46133830
ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 167801942
ethyl 4-(2-pyridin-3-ylquinazolin-4-yl)piperazine-1-carboxylate
CID 4880874
2-(2-chlorophenyl)-4-pyrrolidin-1-ylquinazoline
CID 914453
ethyl 4-(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 91965227
butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 143245075
butan-1-ol;ethane;formaldehyde;N-methylmethanamine;2-(7-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)phenol
CID 143198431
3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one
CID 143198587
2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one;molecular hydrogen
CID 159506141

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 89219457) is ethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate is C=C(OC)c1ccc2c(N3CCN(C(=O)OCC)CC3)nc(-c3ccccc3Cl)nc2c1.
What is the InChIKey of ethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is BPPGPJGJOBPMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-4-32-24(30)29-13-11-28(12-14-29)23-19-10-9-17(16(2)31-3)15-21(19)26-22(27-23)18-7-5-6-8-20(18)25/h5-10,15H,2,4,11-14H2,1,3H3.
What are the key properties of ethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 452.94 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-chlorophenyl)-7-(1-methoxyethenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 89219457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).