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

C22H25FN6O3 — CID 58293579

IUPACpropan-2-yl 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)CC2)c(F)c1
InChIInChI=1S/C22H25FN6O3/c1-14(2)32-22(30)28-8-6-16(7-9-28)29-10-11-31-19-20(25-13-26-21(19)29)27-18-5-4-15(24-3)12-17(18)23/h4-5,12-14,16H,6-11H2,1-2H3,(H,25,26,27)
InChIKeyKNYJNEXCFZRLRC-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.12
Rot. Bonds4

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

propan-2-yl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (PubChem CID 58293579) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is propan-2-yl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
PubChem CID58293579
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Namepropan-2-yl 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)CC2)c(F)c1
InChIInChI=1S/C22H25FN6O3/c1-14(2)32-22(30)28-8-6-16(7-9-28)29-10-11-31-19-20(25-13-26-21(19)29)27-18-5-4-15(24-3)12-17(18)23/h4-5,12-14,16H,6-11H2,1-2H3,(H,25,26,27)
InChIKeyKNYJNEXCFZRLRC-UHFFFAOYSA-N
XLogP4.12
TPSA84.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.12
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 propan-2-yl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (CID 58293579) is propan-2-yl 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 propan-2-yl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 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)CC2)c(F)c1.
What is the InChIKey of propan-2-yl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The InChIKey is KNYJNEXCFZRLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-14(2)32-22(30)28-8-6-16(7-9-28)29-10-11-31-19-20(25-13-26-21(19)29)27-18-5-4-15(24-3)12-17(18)23/h4-5,12-14,16H,6-11H2,1-2H3,(H,25,26,27).
What are the key properties of propan-2-yl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
propan-2-yl 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 440.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 58293579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).