1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea

C33H31N7O4 — CID 161015120

About 1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea

1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea (PubChem CID 161015120) has the molecular formula C33H31N7O4 and a molecular weight of 589.66 g/mol. Its IUPAC name is 1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea
• PubChem CID: 161015120
• Molecular Formula: C33H31N7O4
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.24
• IUPAC Name: 1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea
• SMILES: COc1ncc(-c2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CC(C)=O)cc5)cc4)nc3c2)cn1
• InChI: InChI=1S/C33H31N7O4/c1-21(41)17-22-3-8-26(9-4-22)36-32(42)37-27-10-5-23(6-11-27)30-38-29-18-24(25-19-34-33(43-2)35-20-25)7-12-28(29)31(39-30)40-13-15-44-16-14-40/h3-12,18-20H,13-17H2,1-2H3,(H2,36,37,42)
• InChIKey: TXPUQYCPIJDUOZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 131.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea?

The IUPAC name of 1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea (CID 161015120) is 1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea.

What is the SMILES notation for 1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea?

The canonical SMILES for 1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea is COc1ncc(-c2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CC(C)=O)cc5)cc4)nc3c2)cn1.

What is the InChIKey of 1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea?

The InChIKey is TXPUQYCPIJDUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O4/c1-21(41)17-22-3-8-26(9-4-22)36-32(42)37-27-10-5-23(6-11-27)30-38-29-18-24(25-19-34-33(43-2)35-20-25)7-12-28(29)31(39-30)40-13-15-44-16-14-40/h3-12,18-20H,13-17H2,1-2H3,(H2,36,37,42).

What are the key properties of 1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea?

1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea has a molecular weight of 589.66 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(2-oxopropyl)phenyl]urea is sourced from PubChem (CID 161015120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).