2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid

C22H24F3N5O7 — CID 135929093

About 2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid

2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid (PubChem CID 135929093) has the molecular formula C22H24F3N5O7 and a molecular weight of 527.46 g/mol. Its IUPAC name is 2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid
• PubChem CID: 135929093
• Molecular Formula: C22H24F3N5O7
• Molecular Weight: 527.46 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
• InChI: InChI=1S/C22H24F3N5O7/c23-22(24,25)16(33)12(2-1-3-13-17(26)29-21(27)30-19(13)35)10-4-6-11(7-5-10)18(34)28-14(20(36)37)8-9-15(31)32/h4-7,12,14H,1-3,8-9H2,(H,28,34)(H,31,32)(H,36,37)(H5,26,27,29,30,35)
• InChIKey: GMLVQBYTPQKEQF-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 218.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid (CID 135929093) is 2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid is Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1.

What is the InChIKey of 2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid?

The InChIKey is GMLVQBYTPQKEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O7/c23-22(24,25)16(33)12(2-1-3-13-17(26)29-21(27)30-19(13)35)10-4-6-11(7-5-10)18(34)28-14(20(36)37)8-9-15(31)32/h4-7,12,14H,1-3,8-9H2,(H,28,34)(H,31,32)(H,36,37)(H5,26,27,29,30,35).

What are the key properties of 2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid?

2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid has a molecular weight of 527.46 g/mol, XLogP of 1.22, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135929093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).