2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride

C9H9Cl2F2N3O — CID 126569333

IUPAC2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride
SMILESCl.FC1(F)CC2(COc3cnc(Cl)nc3N2)C1
InChIInChI=1S/C9H8ClF2N3O.ClH/c10-7-13-1-5-6(14-7)15-8(4-16-5)2-9(11,12)3-8;/h1H,2-4H2,(H,13,14,15);1H
InChIKeyZPOLLQMRXDCOBN-UHFFFAOYSA-N
MW284.09 g/mol
LogP2.52
Rot. Bonds

About 2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride

2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride (PubChem CID 126569333) has the molecular formula C9H9Cl2F2N3O and a molecular weight of 284.09 g/mol. Its IUPAC name is 2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride.

Molecular Properties

Compound Name2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride
PubChem CID126569333
Molecular FormulaC9H9Cl2F2N3O
Molecular Weight284.09 g/mol
Exact Mass283.01
IUPAC Name2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride
SMILESCl.FC1(F)CC2(COc3cnc(Cl)nc3N2)C1
InChIInChI=1S/C9H8ClF2N3O.ClH/c10-7-13-1-5-6(14-7)15-8(4-16-5)2-9(11,12)3-8;/h1H,2-4H2,(H,13,14,15);1H
InChIKeyZPOLLQMRXDCOBN-UHFFFAOYSA-N
XLogP2.52
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.09
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride?
The IUPAC name of 2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride (CID 126569333) is 2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride.
What is the SMILES notation for 2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride?
The canonical SMILES for 2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride is Cl.FC1(F)CC2(COc3cnc(Cl)nc3N2)C1.
What is the InChIKey of 2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride?
The InChIKey is ZPOLLQMRXDCOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2N3O.ClH/c10-7-13-1-5-6(14-7)15-8(4-16-5)2-9(11,12)3-8;/h1H,2-4H2,(H,13,14,15);1H.
What are the key properties of 2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride?
2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride has a molecular weight of 284.09 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane];hydrochloride is sourced from PubChem (CID 126569333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).