1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea

C34H38FN7O6 — CID 59116905

About 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea

1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea (PubChem CID 59116905) has the molecular formula C34H38FN7O6 and a molecular weight of 659.72 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea
• PubChem CID: 59116905
• Molecular Formula: C34H38FN7O6
• Molecular Weight: 659.72 g/mol
• Exact Mass: 659.29
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea
• SMILES: COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)N3CCOCC3)CC2)c(OC)c1
• InChI: InChI=1S/C34H38FN7O6/c1-23(41(29-13-12-26(46-2)22-30(29)47-3)33(44)36-25-10-8-24(35)9-11-25)31-37-28-7-5-4-6-27(28)32(43)42(31)40-16-14-38(15-17-40)34(45)39-18-20-48-21-19-39/h4-13,22-23H,14-21H2,1-3H3,(H,36,44)
• InChIKey: JLDGSWHYCCOCCL-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 121.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.72
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea (CID 59116905) is 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea.

What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea?

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea is COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)N3CCOCC3)CC2)c(OC)c1.

What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea?

The InChIKey is JLDGSWHYCCOCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O6/c1-23(41(29-13-12-26(46-2)22-30(29)47-3)33(44)36-25-10-8-24(35)9-11-25)31-37-28-7-5-4-6-27(28)32(43)42(31)40-16-14-38(15-17-40)34(45)39-18-20-48-21-19-39/h4-13,22-23H,14-21H2,1-3H3,(H,36,44).

What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea?

1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea has a molecular weight of 659.72 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 59116905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).