tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

C23H27FN6O3 — CID 58293576

IUPACtert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C23H27FN6O3/c1-23(2,3)33-22(31)29-9-7-16(8-10-29)30-11-12-32-19-20(26-14-27-21(19)30)28-18-6-5-15(25-4)13-17(18)24/h5-6,13-14,16H,7-12H2,1-3H3,(H,26,27,28)
InChIKeyQFBDMJAVKOJGFI-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (PubChem CID 58293576) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
PubChem CID58293576
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Nametert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C23H27FN6O3/c1-23(2,3)33-22(31)29-9-7-16(8-10-29)30-11-12-32-19-20(26-14-27-21(19)30)28-18-6-5-15(25-4)13-17(18)24/h5-6,13-14,16H,7-12H2,1-3H3,(H,26,27,28)
InChIKeyQFBDMJAVKOJGFI-UHFFFAOYSA-N
XLogP4.51
TPSA84.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (CID 58293576) is tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is [C-]#[N+]c1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The InChIKey is QFBDMJAVKOJGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-23(2,3)33-22(31)29-9-7-16(8-10-29)30-11-12-32-19-20(26-14-27-21(19)30)28-18-6-5-15(25-4)13-17(18)24/h5-6,13-14,16H,7-12H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58293576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).