4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol

C43H36Cl2F2N8O10 — CID 172923498

About 4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol

4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol (PubChem CID 172923498) has the molecular formula C43H36Cl2F2N8O10 and a molecular weight of 933.71 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol.

Molecular Properties

• Compound Name: 4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol
• PubChem CID: 172923498
• Molecular Formula: C43H36Cl2F2N8O10
• Molecular Weight: 933.71 g/mol
• Exact Mass: 932.19
• IUPAC Name: 4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol
• SMILES: CO/N=C(/C1=NOCCO1)c1ccccc1O.Cc1ncnc(Oc2ccccc2Cl)c1F.OCN=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F
• InChI: InChI=1S/C21H16ClFN4O5.C11H8ClFN2O.C11H12N2O4/c22-14-6-2-4-8-16(14)32-20-17(23)19(24-11-25-20)31-15-7-3-1-5-13(15)18(26-12-28)21-27-30-10-9-29-21;1-7-10(13)11(15-6-14-7)16-9-5-3-2-4-8(9)12;1-15-12-10(11-13-17-7-6-16-11)8-4-2-3-5-9(8)14/h1-8,11,28H,9-10,12H2;2-6H,1H3;2-5,14H,6-7H2,1H3/b;;12-10+
• InChIKey: LTGPOWTZLVHGCP-ANOJPSNGSA-N
• XLogP: 8.43
• TPSA: 215.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.71
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol?

The IUPAC name of 4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol (CID 172923498) is 4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol.

What is the SMILES notation for 4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol?

The canonical SMILES for 4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol is CO/N=C(/C1=NOCCO1)c1ccccc1O.Cc1ncnc(Oc2ccccc2Cl)c1F.OCN=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F.

What is the InChIKey of 4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol?

The InChIKey is LTGPOWTZLVHGCP-ANOJPSNGSA-N. The full InChI is InChI=1S/C21H16ClFN4O5.C11H8ClFN2O.C11H12N2O4/c22-14-6-2-4-8-16(14)32-20-17(23)19(24-11-25-20)31-15-7-3-1-5-13(15)18(26-12-28)21-27-30-10-9-29-21;1-7-10(13)11(15-6-14-7)16-9-5-3-2-4-8(9)12;1-15-12-10(11-13-17-7-6-16-11)8-4-2-3-5-9(8)14/h1-8,11,28H,9-10,12H2;2-6H,1H3;2-5,14H,6-7H2,1H3/b;;12-10+.

What are the key properties of 4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol?

4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol has a molecular weight of 933.71 g/mol, XLogP of 8.43, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol is sourced from PubChem (CID 172923498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).