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

C22H21ClF4N6O2 — CID 66581407

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

1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea (PubChem CID 66581407) has the molecular formula C22H21ClF4N6O2 and a molecular weight of 512.90 g/mol. Its IUPAC name is 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
• PubChem CID: 66581407
• Molecular Formula: C22H21ClF4N6O2
• Molecular Weight: 512.90 g/mol
• Exact Mass: 512.14
• IUPAC Name: 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
• SMILES: NCCCNCc1ccc(-c2cnc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)[nH]c2=O)cc1F
• InChI: InChI=1S/C22H21ClF4N6O2/c23-16-9-14(22(25,26)27)4-5-18(16)31-21(35)33-20-30-11-15(19(34)32-20)12-2-3-13(17(24)8-12)10-29-7-1-6-28/h2-5,8-9,11,29H,1,6-7,10,28H2,(H3,30,31,32,33,34,35)
• InChIKey: MAPVFCYMMNERIK-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 124.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.90
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea (CID 66581407) is 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea is NCCCNCc1ccc(-c2cnc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)[nH]c2=O)cc1F.

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

The InChIKey is MAPVFCYMMNERIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N6O2/c23-16-9-14(22(25,26)27)4-5-18(16)31-21(35)33-20-30-11-15(19(34)32-20)12-2-3-13(17(24)8-12)10-29-7-1-6-28/h2-5,8-9,11,29H,1,6-7,10,28H2,(H3,30,31,32,33,34,35).

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

1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 512.90 g/mol, XLogP of 4.33, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66581407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).