1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea

C21H23ClN6O — CID 122287231

About 1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea

1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea (PubChem CID 122287231) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea
• PubChem CID: 122287231
• Molecular Formula: C21H23ClN6O
• Molecular Weight: 410.91 g/mol
• Exact Mass: 410.16
• IUPAC Name: 1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)c(Cl)c1
• InChI: InChI=1S/C21H23ClN6O/c1-13-5-10-18(17(22)11-13)26-21(29)25-16-8-6-15(7-9-16)24-20-23-14(2)12-19(27-20)28(3)4/h5-12H,1-4H3,(H,23,24,27)(H2,25,26,29)
• InChIKey: LJNCOYZIFLNIEH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.91
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea?

The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea (CID 122287231) is 1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea.

What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea?

The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)c(Cl)c1.

What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea?

The InChIKey is LJNCOYZIFLNIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-13-5-10-18(17(22)11-13)26-21(29)25-16-8-6-15(7-9-16)24-20-23-14(2)12-19(27-20)28(3)4/h5-12H,1-4H3,(H,23,24,27)(H2,25,26,29).

What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea?

1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea has a molecular weight of 410.91 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4-methylphenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]urea is sourced from PubChem (CID 122287231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).