2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione

C23H23FN10O7 — CID 69344084

About 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione (PubChem CID 69344084) has the molecular formula C23H23FN10O7 and a molecular weight of 570.50 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione
• PubChem CID: 69344084
• Molecular Formula: C23H23FN10O7
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.17
• IUPAC Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione
• SMILES: Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1.O=c1[nH]cc(F)c(=O)[nH]1
• InChI: InChI=1S/C19H20N8O5.C4H3FN2O2/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29;5-2-1-6-4(9)7-3(2)8/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27);1H,(H2,6,7,8,9)
• InChIKey: UOPSBKMCUCFMLX-UHFFFAOYSA-N
• XLogP: -0.55
• TPSA: 285.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione?

The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione (CID 69344084) is 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione?

The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione is Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1.O=c1[nH]cc(F)c(=O)[nH]1.

What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione?

The InChIKey is UOPSBKMCUCFMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O5.C4H3FN2O2/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29;5-2-1-6-4(9)7-3(2)8/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27);1H,(H2,6,7,8,9).

What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione?

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione has a molecular weight of 570.50 g/mol, XLogP of -0.55, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 69344084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).