2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol

C21H16ClFN4O6 — CID 139596296

IUPAC2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol
SMILESCO/N=C(\C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2cccc(O)c2Cl)c1F
InChIInChI=1S/C21H16ClFN4O6/c1-29-26-18(21-27-31-10-9-30-21)12-5-2-3-7-14(12)32-19-17(23)20(25-11-24-19)33-15-8-4-6-13(28)16(15)22/h2-8,11,28H,9-10H2,1H3/b26-18-
InChIKeyNRVWJZHPVAQKNS-ITYLOYPMSA-N
MW474.83 g/mol
LogP4.27
Rot. Bonds7

About 2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol

2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol (PubChem CID 139596296) has the molecular formula C21H16ClFN4O6 and a molecular weight of 474.83 g/mol. Its IUPAC name is 2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol.

Molecular Properties

Compound Name2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol
PubChem CID139596296
Molecular FormulaC21H16ClFN4O6
Molecular Weight474.83 g/mol
Exact Mass474.07
IUPAC Name2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol
SMILESCO/N=C(\C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2cccc(O)c2Cl)c1F
InChIInChI=1S/C21H16ClFN4O6/c1-29-26-18(21-27-31-10-9-30-21)12-5-2-3-7-14(12)32-19-17(23)20(25-11-24-19)33-15-8-4-6-13(28)16(15)22/h2-8,11,28H,9-10H2,1H3/b26-18-
InChIKeyNRVWJZHPVAQKNS-ITYLOYPMSA-N
XLogP4.27
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.83
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol?
The IUPAC name of 2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol (CID 139596296) is 2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol.
What is the SMILES notation for 2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol?
The canonical SMILES for 2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol is CO/N=C(\C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2cccc(O)c2Cl)c1F.
What is the InChIKey of 2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol?
The InChIKey is NRVWJZHPVAQKNS-ITYLOYPMSA-N. The full InChI is InChI=1S/C21H16ClFN4O6/c1-29-26-18(21-27-31-10-9-30-21)12-5-2-3-7-14(12)32-19-17(23)20(25-11-24-19)33-15-8-4-6-13(28)16(15)22/h2-8,11,28H,9-10H2,1H3/b26-18-.
What are the key properties of 2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol?
2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol has a molecular weight of 474.83 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol is sourced from PubChem (CID 139596296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).