1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea

C31H33Cl2N5O2 — CID 69147045

About 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea

1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea (PubChem CID 69147045) has the molecular formula C31H33Cl2N5O2 and a molecular weight of 578.54 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea
• PubChem CID: 69147045
• Molecular Formula: C31H33Cl2N5O2
• Molecular Weight: 578.54 g/mol
• Exact Mass: 577.20
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea
• SMILES: Cc1ccc(N(CCCN2CC3=CN(C(=O)c4c(C)ccnc4C)CC3C2)C(=O)Nc2cccc(Cl)c2)cc1Cl
• InChI: InChI=1S/C31H33Cl2N5O2/c1-20-8-9-27(15-28(20)33)38(31(40)35-26-7-4-6-25(32)14-26)13-5-12-36-16-23-18-37(19-24(23)17-36)30(39)29-21(2)10-11-34-22(29)3/h4,6-11,14-15,18,24H,5,12-13,16-17,19H2,1-3H3,(H,35,40)
• InChIKey: SMJONPUIYPVATN-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea?

The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea (CID 69147045) is 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea.

What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea?

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea is Cc1ccc(N(CCCN2CC3=CN(C(=O)c4c(C)ccnc4C)CC3C2)C(=O)Nc2cccc(Cl)c2)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea?

The InChIKey is SMJONPUIYPVATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N5O2/c1-20-8-9-27(15-28(20)33)38(31(40)35-26-7-4-6-25(32)14-26)13-5-12-36-16-23-18-37(19-24(23)17-36)30(39)29-21(2)10-11-34-22(29)3/h4,6-11,14-15,18,24H,5,12-13,16-17,19H2,1-3H3,(H,35,40).

What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea?

1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea has a molecular weight of 578.54 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea is sourced from PubChem (CID 69147045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).