1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea

C23H23F5N6O3 — CID 52919025

About 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea

1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea (PubChem CID 52919025) has the molecular formula C23H23F5N6O3 and a molecular weight of 526.47 g/mol. Its IUPAC name is 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea
• PubChem CID: 52919025
• Molecular Formula: C23H23F5N6O3
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.18
• IUPAC Name: 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea
• SMILES: NCCCNCc1ccc(-c2cnc(NC(=O)Nc3ccc(OC(F)F)cc3)[nH]c2=O)cc1C(F)(F)F
• InChI: InChI=1S/C23H23F5N6O3/c24-20(25)37-16-6-4-15(5-7-16)32-22(36)34-21-31-12-17(19(35)33-21)13-2-3-14(11-30-9-1-8-29)18(10-13)23(26,27)28/h2-7,10,12,20,30H,1,8-9,11,29H2,(H3,31,32,33,34,35,36)
• InChIKey: KNDWQALKHDVTMY-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 134.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea?

The IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea (CID 52919025) is 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea is NCCCNCc1ccc(-c2cnc(NC(=O)Nc3ccc(OC(F)F)cc3)[nH]c2=O)cc1C(F)(F)F.

What is the InChIKey of 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea?

The InChIKey is KNDWQALKHDVTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N6O3/c24-20(25)37-16-6-4-15(5-7-16)32-22(36)34-21-31-12-17(19(35)33-21)13-2-3-14(11-30-9-1-8-29)18(10-13)23(26,27)28/h2-7,10,12,20,30H,1,8-9,11,29H2,(H3,31,32,33,34,35,36).

What are the key properties of 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea?

1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea has a molecular weight of 526.47 g/mol, XLogP of 4.14, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea is sourced from PubChem (CID 52919025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).