3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea

C27H26Cl2N6O — CID 69211560

About 3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea

3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea (PubChem CID 69211560) has the molecular formula C27H26Cl2N6O and a molecular weight of 521.45 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
• PubChem CID: 69211560
• Molecular Formula: C27H26Cl2N6O
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.15
• IUPAC Name: 3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
• SMILES: C[C@H](Nc1nccc(N(C(=O)Nc2c(Cl)cccc2Cl)c2cccc(N(C)C)c2)n1)c1ccccc1
• InChI: InChI=1S/C27H26Cl2N6O/c1-18(19-9-5-4-6-10-19)31-26-30-16-15-24(32-26)35(21-12-7-11-20(17-21)34(2)3)27(36)33-25-22(28)13-8-14-23(25)29/h4-18H,1-3H3,(H,33,36)(H,30,31,32)/t18-/m0/s1
• InChIKey: KNOAZLUXYVQXDJ-SFHVURJKSA-N
• XLogP: 7.39
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea?

The IUPAC name of 3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea (CID 69211560) is 3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea.

What is the SMILES notation for 3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea?

The canonical SMILES for 3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea is C[C@H](Nc1nccc(N(C(=O)Nc2c(Cl)cccc2Cl)c2cccc(N(C)C)c2)n1)c1ccccc1.

What is the InChIKey of 3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea?

The InChIKey is KNOAZLUXYVQXDJ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26Cl2N6O/c1-18(19-9-5-4-6-10-19)31-26-30-16-15-24(32-26)35(21-12-7-11-20(17-21)34(2)3)27(36)33-25-22(28)13-8-14-23(25)29/h4-18H,1-3H3,(H,33,36)(H,30,31,32)/t18-/m0/s1.

What are the key properties of 3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea?

3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea has a molecular weight of 521.45 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 69211560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).