1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione

C24H27N5O4 — CID 10575494

IUPAC1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOc1cc2nc(N3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C24H27N5O4/c1-32-20-14-17-18(15-21(20)33-2)26-24(27-23(17)25)29-12-10-28(11-13-29)22(31)9-8-19(30)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H2,25,26,27)
InChIKeyFTDBTBLFOYBMNU-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.54
Rot. Bonds7

About 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 10575494) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID10575494
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOc1cc2nc(N3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C24H27N5O4/c1-32-20-14-17-18(15-21(20)33-2)26-24(27-23(17)25)29-12-10-28(11-13-29)22(31)9-8-19(30)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H2,25,26,27)
InChIKeyFTDBTBLFOYBMNU-UHFFFAOYSA-N
XLogP2.54
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione (CID 10575494) is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione is COc1cc2nc(N3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is FTDBTBLFOYBMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-32-20-14-17-18(15-21(20)33-2)26-24(27-23(17)25)29-12-10-28(11-13-29)22(31)9-8-19(30)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione?
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 449.51 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 10575494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).