1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea

C26H23F3N6O2 — CID 66581482

About 1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea

1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 66581482) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
• PubChem CID: 66581482
• Molecular Formula: C26H23F3N6O2
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.18
• IUPAC Name: 1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
• SMILES: O=C(Nc1ncc(-c2ccc(CNCCCc3cccnc3)cc2)c(=O)[nH]1)Nc1cc(F)c(F)cc1F
• InChI: InChI=1S/C26H23F3N6O2/c27-20-11-22(29)23(12-21(20)28)33-26(37)35-25-32-15-19(24(36)34-25)18-7-5-17(6-8-18)14-31-10-2-4-16-3-1-9-30-13-16/h1,3,5-9,11-13,15,31H,2,4,10,14H2,(H3,32,33,34,35,36,37)
• InChIKey: YCQBVSDEUOJWNA-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?

The IUPAC name of 1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (CID 66581482) is 1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.

What is the SMILES notation for 1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?

The canonical SMILES for 1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is O=C(Nc1ncc(-c2ccc(CNCCCc3cccnc3)cc2)c(=O)[nH]1)Nc1cc(F)c(F)cc1F.

What is the InChIKey of 1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?

The InChIKey is YCQBVSDEUOJWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c27-20-11-22(29)23(12-21(20)28)33-26(37)35-25-32-15-19(24(36)34-25)18-7-5-17(6-8-18)14-31-10-2-4-16-3-1-9-30-13-16/h1,3,5-9,11-13,15,31H,2,4,10,14H2,(H3,32,33,34,35,36,37).

What are the key properties of 1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?

1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 508.50 g/mol, XLogP of 4.62, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 66581482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).