N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide

C21H14ClFN4O5 — CID 149338900

IUPACN-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide
SMILESO=C/N=C(\C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F
InChIInChI=1S/C21H14ClFN4O5/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/h1-8,11-12H,9-10H2/b26-18-
InChIKeyYDUCHDICOGIRNV-ITYLOYPMSA-N
MW456.82 g/mol
LogP4.16
Rot. Bonds7

About N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide

N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide (PubChem CID 149338900) has the molecular formula C21H14ClFN4O5 and a molecular weight of 456.82 g/mol. Its IUPAC name is N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide.

Molecular Properties

Compound NameN-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide
PubChem CID149338900
Molecular FormulaC21H14ClFN4O5
Molecular Weight456.82 g/mol
Exact Mass456.06
IUPAC NameN-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide
SMILESO=C/N=C(\C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F
InChIInChI=1S/C21H14ClFN4O5/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/h1-8,11-12H,9-10H2/b26-18-
InChIKeyYDUCHDICOGIRNV-ITYLOYPMSA-N
XLogP4.16
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.82
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide?
The IUPAC name of N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide (CID 149338900) is N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide.
What is the SMILES notation for N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide?
The canonical SMILES for N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide is O=C/N=C(\C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F.
What is the InChIKey of N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide?
The InChIKey is YDUCHDICOGIRNV-ITYLOYPMSA-N. The full InChI is InChI=1S/C21H14ClFN4O5/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/h1-8,11-12H,9-10H2/b26-18-.
What are the key properties of N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide?
N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide has a molecular weight of 456.82 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide is sourced from PubChem (CID 149338900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).