1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea

C23H24Cl4N6O — CID 11489612

About 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea

1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea (PubChem CID 11489612) has the molecular formula C23H24Cl4N6O and a molecular weight of 542.30 g/mol. Its IUPAC name is 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea
• PubChem CID: 11489612
• Molecular Formula: C23H24Cl4N6O
• Molecular Weight: 542.30 g/mol
• Exact Mass: 540.08
• IUPAC Name: 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea
• SMILES: CN(C)c1nc(NC2CCC(NC(=O)Nc3c(Cl)c(Cl)cc(Cl)c3Cl)CC2)nc2ccccc12
• InChI: InChI=1S/C23H24Cl4N6O/c1-33(2)21-14-5-3-4-6-17(14)30-22(32-21)28-12-7-9-13(10-8-12)29-23(34)31-20-18(26)15(24)11-16(25)19(20)27/h3-6,11-13H,7-10H2,1-2H3,(H,28,30,32)(H2,29,31,34)
• InChIKey: CNQHJGHMVDPCRJ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.30
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea?

The IUPAC name of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea (CID 11489612) is 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea.

What is the SMILES notation for 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea?

The canonical SMILES for 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea is CN(C)c1nc(NC2CCC(NC(=O)Nc3c(Cl)c(Cl)cc(Cl)c3Cl)CC2)nc2ccccc12.

What is the InChIKey of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea?

The InChIKey is CNQHJGHMVDPCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl4N6O/c1-33(2)21-14-5-3-4-6-17(14)30-22(32-21)28-12-7-9-13(10-8-12)29-23(34)31-20-18(26)15(24)11-16(25)19(20)27/h3-6,11-13H,7-10H2,1-2H3,(H,28,30,32)(H2,29,31,34).

What are the key properties of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea?

1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea has a molecular weight of 542.30 g/mol, XLogP of 6.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea is sourced from PubChem (CID 11489612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).