4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid

C26H30F2N6O4 — CID 118591523

About 4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid

4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid (PubChem CID 118591523) has the molecular formula C26H30F2N6O4 and a molecular weight of 528.56 g/mol. Its IUPAC name is 4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid
• PubChem CID: 118591523
• Molecular Formula: C26H30F2N6O4
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.23
• IUPAC Name: 4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid
• SMILES: Cc1cc(NC(=O)Nc2ncc(-c3ccc(CN(CCCN)CCCC(=O)O)cc3)c(=O)[nH]2)c(F)cc1F
• InChI: InChI=1S/C26H30F2N6O4/c1-16-12-22(21(28)13-20(16)27)31-26(38)33-25-30-14-19(24(37)32-25)18-7-5-17(6-8-18)15-34(11-3-9-29)10-2-4-23(35)36/h5-8,12-14H,2-4,9-11,15,29H2,1H3,(H,35,36)(H3,30,31,32,33,37,38)
• InChIKey: SYVUWOIYAPELIP-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 153.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid?

The IUPAC name of 4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid (CID 118591523) is 4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid.

What is the SMILES notation for 4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid?

The canonical SMILES for 4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid is Cc1cc(NC(=O)Nc2ncc(-c3ccc(CN(CCCN)CCCC(=O)O)cc3)c(=O)[nH]2)c(F)cc1F.

What is the InChIKey of 4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid?

The InChIKey is SYVUWOIYAPELIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O4/c1-16-12-22(21(28)13-20(16)27)31-26(38)33-25-30-14-19(24(37)32-25)18-7-5-17(6-8-18)15-34(11-3-9-29)10-2-4-23(35)36/h5-8,12-14H,2-4,9-11,15,29H2,1H3,(H,35,36)(H3,30,31,32,33,37,38).

What are the key properties of 4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid?

4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid has a molecular weight of 528.56 g/mol, XLogP of 3.68, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 118591523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).