1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea

C19H24Br2N6O — CID 23027871

About 1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea

1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea (PubChem CID 23027871) has the molecular formula C19H24Br2N6O and a molecular weight of 512.25 g/mol. Its IUPAC name is 1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea
• PubChem CID: 23027871
• Molecular Formula: C19H24Br2N6O
• Molecular Weight: 512.25 g/mol
• Exact Mass: 510.04
• IUPAC Name: 1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea
• SMILES: CN(C)c1ccnc(NC2CCC(NC(=O)Nc3ccc(Br)cc3Br)CC2)n1
• InChI: InChI=1S/C19H24Br2N6O/c1-27(2)17-9-10-22-18(26-17)23-13-4-6-14(7-5-13)24-19(28)25-16-8-3-12(20)11-15(16)21/h3,8-11,13-14H,4-7H2,1-2H3,(H,22,23,26)(H2,24,25,28)
• InChIKey: DJCWCQSYKHOGFR-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.25
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea?

The IUPAC name of 1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea (CID 23027871) is 1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea.

What is the SMILES notation for 1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea?

The canonical SMILES for 1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea is CN(C)c1ccnc(NC2CCC(NC(=O)Nc3ccc(Br)cc3Br)CC2)n1.

What is the InChIKey of 1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea?

The InChIKey is DJCWCQSYKHOGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Br2N6O/c1-27(2)17-9-10-22-18(26-17)23-13-4-6-14(7-5-13)24-19(28)25-16-8-3-12(20)11-15(16)21/h3,8-11,13-14H,4-7H2,1-2H3,(H,22,23,26)(H2,24,25,28).

What are the key properties of 1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea?

1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea has a molecular weight of 512.25 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 23027871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).