1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone

C25H32ClN5O — CID 54758096

IUPAC1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone
SMILESCC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C25H32ClN5O/c1-19-27-23-10-9-21(26)17-22(23)25(20-7-5-4-6-8-20)31(19)16-13-29-11-14-30(15-12-29)24(32)18-28(2)3/h4-10,17,25H,11-16,18H2,1-3H3
InChIKeyFPYXGFFQMKFPNO-UHFFFAOYSA-N
MW454.02 g/mol
LogP3.50
Rot. Bonds6

About 1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone

1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 54758096) has the molecular formula C25H32ClN5O and a molecular weight of 454.02 g/mol. Its IUPAC name is 1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone
PubChem CID54758096
Molecular FormulaC25H32ClN5O
Molecular Weight454.02 g/mol
Exact Mass453.23
IUPAC Name1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone
SMILESCC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C25H32ClN5O/c1-19-27-23-10-9-21(26)17-22(23)25(20-7-5-4-6-8-20)31(19)16-13-29-11-14-30(15-12-29)24(32)18-28(2)3/h4-10,17,25H,11-16,18H2,1-3H3
InChIKeyFPYXGFFQMKFPNO-UHFFFAOYSA-N
XLogP3.50
TPSA42.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone (CID 54758096) is 1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone is CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)CN(C)C)CC1.
What is the InChIKey of 1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is FPYXGFFQMKFPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O/c1-19-27-23-10-9-21(26)17-22(23)25(20-7-5-4-6-8-20)31(19)16-13-29-11-14-30(15-12-29)24(32)18-28(2)3/h4-10,17,25H,11-16,18H2,1-3H3.
What are the key properties of 1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 454.02 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 54758096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).