6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione

C21H24N6O5 — CID 46506229

IUPAC6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C21H24N6O5/c1-31-16-12-14-15(13-17(16)32-2)24-21(30)27(19(14)29)7-4-18(28)25-8-10-26(11-9-25)20-22-5-3-6-23-20/h3,5-6,12-13H,4,7-11H2,1-2H3,(H,24,30)
InChIKeyJKFXBKVBKJPVTL-UHFFFAOYSA-N
MW440.46 g/mol
LogP0.24
Rot. Bonds6

About 6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione

6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione (PubChem CID 46506229) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione
PubChem CID46506229
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Name6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C21H24N6O5/c1-31-16-12-14-15(13-17(16)32-2)24-21(30)27(19(14)29)7-4-18(28)25-8-10-26(11-9-25)20-22-5-3-6-23-20/h3,5-6,12-13H,4,7-11H2,1-2H3,(H,24,30)
InChIKeyJKFXBKVBKJPVTL-UHFFFAOYSA-N
XLogP0.24
TPSA122.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
CID 22423344
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
CID 46369052
1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 25392952
ethyl 4-[5-(6,7-diethoxy-2,4-dioxo-1H-quinazolin-3-yl)pentanoyl]piperazine-1-carboxylate
CID 46369048
6,7-dimethoxy-3-propyl-1H-quinazoline-2,4-dione
CID 94075074
N-butyl-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 22423308
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
5,7-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinolin-2-one
CID 110331741
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 113195210
3-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 15993854
6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione
CID 19023440
6-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide
CID 15988281

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione (CID 46506229) is 6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione is COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione?
The InChIKey is JKFXBKVBKJPVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5/c1-31-16-12-14-15(13-17(16)32-2)24-21(30)27(19(14)29)7-4-18(28)25-8-10-26(11-9-25)20-22-5-3-6-23-20/h3,5-6,12-13H,4,7-11H2,1-2H3,(H,24,30).
What are the key properties of 6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione?
6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione has a molecular weight of 440.46 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 46506229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).