1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea

C23H29BrF2N6O — CID 23027524

About 1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea

1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea (PubChem CID 23027524) has the molecular formula C23H29BrF2N6O and a molecular weight of 523.43 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
• PubChem CID: 23027524
• Molecular Formula: C23H29BrF2N6O
• Molecular Weight: 523.43 g/mol
• Exact Mass: 522.16
• IUPAC Name: 1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
• SMILES: CN(C)c1nc(NC2CCC(NC(=O)Nc3c(F)cc(Br)cc3F)CC2)nc2c1CCCC2
• InChI: InChI=1S/C23H29BrF2N6O/c1-32(2)21-16-5-3-4-6-19(16)29-22(31-21)27-14-7-9-15(10-8-14)28-23(33)30-20-17(25)11-13(24)12-18(20)26/h11-12,14-15H,3-10H2,1-2H3,(H,27,29,31)(H2,28,30,33)
• InChIKey: YQILERLRFPYZEG-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea?

The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea (CID 23027524) is 1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea.

What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea?

The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea is CN(C)c1nc(NC2CCC(NC(=O)Nc3c(F)cc(Br)cc3F)CC2)nc2c1CCCC2.

What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea?

The InChIKey is YQILERLRFPYZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrF2N6O/c1-32(2)21-16-5-3-4-6-19(16)29-22(31-21)27-14-7-9-15(10-8-14)28-23(33)30-20-17(25)11-13(24)12-18(20)26/h11-12,14-15H,3-10H2,1-2H3,(H,27,29,31)(H2,28,30,33).

What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea?

1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea has a molecular weight of 523.43 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 23027524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).