1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione

C27H27ClN4O2 — CID 24785463

IUPAC1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione
SMILESO=c1c2c(N3CCNCC3)cc(Cl)cc2n(Cc2ccccc2)c(=O)n1CCc1ccccc1
InChIInChI=1S/C27H27ClN4O2/c28-22-17-23(30-15-12-29-13-16-30)25-24(18-22)32(19-21-9-5-2-6-10-21)27(34)31(26(25)33)14-11-20-7-3-1-4-8-20/h1-10,17-18,29H,11-16,19H2
InChIKeyWRTPUQNBGCJDJF-UHFFFAOYSA-N
MW474.99 g/mol
LogP3.52
Rot. Bonds6

About 1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione

1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione (PubChem CID 24785463) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione.

Molecular Properties

Compound Name1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione
PubChem CID24785463
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione
SMILESO=c1c2c(N3CCNCC3)cc(Cl)cc2n(Cc2ccccc2)c(=O)n1CCc1ccccc1
InChIInChI=1S/C27H27ClN4O2/c28-22-17-23(30-15-12-29-13-16-30)25-24(18-22)32(19-21-9-5-2-6-10-21)27(34)31(26(25)33)14-11-20-7-3-1-4-8-20/h1-10,17-18,29H,11-16,19H2
InChIKeyWRTPUQNBGCJDJF-UHFFFAOYSA-N
XLogP3.52
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione?
The IUPAC name of 1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione (CID 24785463) is 1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione.
What is the SMILES notation for 1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione?
The canonical SMILES for 1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione is O=c1c2c(N3CCNCC3)cc(Cl)cc2n(Cc2ccccc2)c(=O)n1CCc1ccccc1.
What is the InChIKey of 1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione?
The InChIKey is WRTPUQNBGCJDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c28-22-17-23(30-15-12-29-13-16-30)25-24(18-22)32(19-21-9-5-2-6-10-21)27(34)31(26(25)33)14-11-20-7-3-1-4-8-20/h1-10,17-18,29H,11-16,19H2.
What are the key properties of 1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione?
1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione has a molecular weight of 474.99 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione is sourced from PubChem (CID 24785463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).