1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea

C27H24Cl2N6O2 — CID 135512957

About 1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea

1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea (PubChem CID 135512957) has the molecular formula C27H24Cl2N6O2 and a molecular weight of 535.44 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
• PubChem CID: 135512957
• Molecular Formula: C27H24Cl2N6O2
• Molecular Weight: 535.44 g/mol
• Exact Mass: 534.13
• IUPAC Name: 1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
• SMILES: Cc1cc(C)nc(/N=C(\NC(=O)Nc2cccc(Cl)c2)Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1
• InChI: InChI=1S/C27H24Cl2N6O2/c1-17-14-18(2)31-25(30-17)34-26(35-27(36)33-23-5-3-4-21(29)15-23)32-22-10-12-24(13-11-22)37-16-19-6-8-20(28)9-7-19/h3-15H,16H2,1-2H3,(H3,30,31,32,33,34,35,36)
• InChIKey: NJYFQQKRIHNTOX-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 100.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea?

The IUPAC name of 1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea (CID 135512957) is 1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea.

What is the SMILES notation for 1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea?

The canonical SMILES for 1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea is Cc1cc(C)nc(/N=C(\NC(=O)Nc2cccc(Cl)c2)Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1.

What is the InChIKey of 1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea?

The InChIKey is NJYFQQKRIHNTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N6O2/c1-17-14-18(2)31-25(30-17)34-26(35-27(36)33-23-5-3-4-21(29)15-23)32-22-10-12-24(13-11-22)37-16-19-6-8-20(28)9-7-19/h3-15H,16H2,1-2H3,(H3,30,31,32,33,34,35,36).

What are the key properties of 1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea?

1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea has a molecular weight of 535.44 g/mol, XLogP of 6.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea is sourced from PubChem (CID 135512957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).