(3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one

C25H21FN4O7 — CID 156903886

About (3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one

(3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one (PubChem CID 156903886) has the molecular formula C25H21FN4O7 and a molecular weight of 508.46 g/mol. Its IUPAC name is (3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one.

Molecular Properties

• Compound Name: (3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
• PubChem CID: 156903886
• Molecular Formula: C25H21FN4O7
• Molecular Weight: 508.46 g/mol
• Exact Mass: 508.14
• IUPAC Name: (3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
• SMILES: COc1cc(F)c([N+](=O)[O-])cc1Nc1cc(O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)ncn1
• InChI: InChI=1S/C25H21FN4O7/c1-25(2)21(7-14-6-13-4-5-24(31)35-18(13)10-19(14)37-25)36-23-11-22(27-12-28-23)29-16-9-17(30(32)33)15(26)8-20(16)34-3/h4-6,8-12,21H,7H2,1-3H3,(H,27,28,29)/t21-/m0/s1
• InChIKey: PTOGWBWHTXECJS-NRFANRHFSA-N
• XLogP: 4.54
• TPSA: 138.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?

The IUPAC name of (3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one (CID 156903886) is (3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one.

What is the SMILES notation for (3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?

The canonical SMILES for (3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one is COc1cc(F)c([N+](=O)[O-])cc1Nc1cc(O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)ncn1.

What is the InChIKey of (3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?

The InChIKey is PTOGWBWHTXECJS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21FN4O7/c1-25(2)21(7-14-6-13-4-5-24(31)35-18(13)10-19(14)37-25)36-23-11-22(27-12-28-23)29-16-9-17(30(32)33)15(26)8-20(16)34-3/h4-6,8-12,21H,7H2,1-3H3,(H,27,28,29)/t21-/m0/s1.

What are the key properties of (3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?

(3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one has a molecular weight of 508.46 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]oxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one is sourced from PubChem (CID 156903886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).