1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one

C39H46N6O4 — CID 146185863

About 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one (PubChem CID 146185863) has the molecular formula C39H46N6O4 and a molecular weight of 662.84 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one
• PubChem CID: 146185863
• Molecular Formula: C39H46N6O4
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.36
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3ccc(Nc4cc(N5CCOCC5)cc(N5CCN(C)CC5)c4)cc32)c(OC)c1
• InChI: InChI=1S/C39H46N6O4/c1-27-7-6-8-28(2)38(27)44-26-29-9-10-30(23-36(29)45(39(44)46)35-12-11-34(47-4)25-37(35)48-5)40-31-21-32(42-15-13-41(3)14-16-42)24-33(22-31)43-17-19-49-20-18-43/h6-12,21-25,40H,13-20,26H2,1-5H3
• InChIKey: FRCPNYSPLYYUGT-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 72.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one (CID 146185863) is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one.

What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one?

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3ccc(Nc4cc(N5CCOCC5)cc(N5CCN(C)CC5)c4)cc32)c(OC)c1.

What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one?

The InChIKey is FRCPNYSPLYYUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O4/c1-27-7-6-8-28(2)38(27)44-26-29-9-10-30(23-36(29)45(39(44)46)35-12-11-34(47-4)25-37(35)48-5)40-31-21-32(42-15-13-41(3)14-16-42)24-33(22-31)43-17-19-49-20-18-43/h6-12,21-25,40H,13-20,26H2,1-5H3.

What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one?

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one has a molecular weight of 662.84 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylanilino]-4H-quinazolin-2-one is sourced from PubChem (CID 146185863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).