[[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea

C29H36FN7O2 — CID 59710189

About [[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea

[[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea (PubChem CID 59710189) has the molecular formula C29H36FN7O2 and a molecular weight of 533.65 g/mol. Its IUPAC name is [[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea.

Molecular Properties

• Compound Name: [[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea
• PubChem CID: 59710189
• Molecular Formula: C29H36FN7O2
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.29
• IUPAC Name: [[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea
• SMILES: Cc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)NNC(N)=O)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C29H36FN7O2/c1-16-5-6-18(23(30)11-16)9-10-37-15-32-25-14-20(7-8-21(25)26(37)38)33-28(36-35-27(31)39)34-24-13-19-12-22(17(24)2)29(19,3)4/h5-8,11,14-15,17,19,22,24H,9-10,12-13H2,1-4H3,(H3,31,35,39)(H2,33,34,36)/t17-,19-,22+,24-/m0/s1
• InChIKey: PANHDDVGFLXVFC-FJYDYCOSSA-N
• XLogP: 4.10
• TPSA: 126.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea?

The IUPAC name of [[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea (CID 59710189) is [[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea.

What is the SMILES notation for [[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea?

The canonical SMILES for [[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea is Cc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)NNC(N)=O)ccc3c2=O)c(F)c1.

What is the InChIKey of [[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea?

The InChIKey is PANHDDVGFLXVFC-FJYDYCOSSA-N. The full InChI is InChI=1S/C29H36FN7O2/c1-16-5-6-18(23(30)11-16)9-10-37-15-32-25-14-20(7-8-21(25)26(37)38)33-28(36-35-27(31)39)34-24-13-19-12-22(17(24)2)29(19,3)4/h5-8,11,14-15,17,19,22,24H,9-10,12-13H2,1-4H3,(H3,31,35,39)(H2,33,34,36)/t17-,19-,22+,24-/m0/s1.

What are the key properties of [[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea?

[[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea has a molecular weight of 533.65 g/mol, XLogP of 4.10, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea is sourced from PubChem (CID 59710189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).