1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea

C28H30N8O4 — CID 175796926

About 1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea

1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea (PubChem CID 175796926) has the molecular formula C28H30N8O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is 1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea
• PubChem CID: 175796926
• Molecular Formula: C28H30N8O4
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.24
• IUPAC Name: 1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea
• SMILES: Cc1cc(NC(=O)Nc2ccc(Nc3ncc4c(n3)-c3ccc(OCCN5CCOCC5)cc3CC4)nc2)on1
• InChI: InChI=1S/C28H30N8O4/c1-18-14-25(40-35-18)33-28(37)31-21-4-7-24(29-17-21)32-27-30-16-20-3-2-19-15-22(5-6-23(19)26(20)34-27)39-13-10-36-8-11-38-12-9-36/h4-7,14-17H,2-3,8-13H2,1H3,(H2,31,33,37)(H,29,30,32,34)
• InChIKey: BPSALTNHIUZQKL-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 139.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea?

The IUPAC name of 1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea (CID 175796926) is 1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea.

What is the SMILES notation for 1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea?

The canonical SMILES for 1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea is Cc1cc(NC(=O)Nc2ccc(Nc3ncc4c(n3)-c3ccc(OCCN5CCOCC5)cc3CC4)nc2)on1.

What is the InChIKey of 1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea?

The InChIKey is BPSALTNHIUZQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O4/c1-18-14-25(40-35-18)33-28(37)31-21-4-7-24(29-17-21)32-27-30-16-20-3-2-19-15-22(5-6-23(19)26(20)34-27)39-13-10-36-8-11-38-12-9-36/h4-7,14-17H,2-3,8-13H2,1H3,(H2,31,33,37)(H,29,30,32,34).

What are the key properties of 1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea?

1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea has a molecular weight of 542.60 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methyl-1,2-oxazol-5-yl)-3-[6-[[8-(2-morpholin-4-ylethoxy)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-pyridinyl]urea is sourced from PubChem (CID 175796926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).