4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid

C19H19FN6O3 — CID 175007348

IUPAC4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid
SMILESN#Cc1ccc(N2CCOc3c(NC4CCN(C(=O)O)CC4)ncnc32)c(F)c1
InChIInChI=1S/C19H19FN6O3/c20-14-9-12(10-21)1-2-15(14)26-7-8-29-16-17(22-11-23-18(16)26)24-13-3-5-25(6-4-13)19(27)28/h1-2,9,11,13H,3-8H2,(H,27,28)(H,22,23,24)
InChIKeyQXYGYYQHAWZCMI-UHFFFAOYSA-N
MW398.40 g/mol
LogP2.57
Rot. Bonds3

About 4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid

4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 175007348) has the molecular formula C19H19FN6O3 and a molecular weight of 398.40 g/mol. Its IUPAC name is 4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID175007348
Molecular FormulaC19H19FN6O3
Molecular Weight398.40 g/mol
Exact Mass398.15
IUPAC Name4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid
SMILESN#Cc1ccc(N2CCOc3c(NC4CCN(C(=O)O)CC4)ncnc32)c(F)c1
InChIInChI=1S/C19H19FN6O3/c20-14-9-12(10-21)1-2-15(14)26-7-8-29-16-17(22-11-23-18(16)26)24-13-3-5-25(6-4-13)19(27)28/h1-2,9,11,13H,3-8H2,(H,27,28)(H,22,23,24)
InChIKeyQXYGYYQHAWZCMI-UHFFFAOYSA-N
XLogP2.57
TPSA114.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid (CID 175007348) is 4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid is N#Cc1ccc(N2CCOc3c(NC4CCN(C(=O)O)CC4)ncnc32)c(F)c1.
What is the InChIKey of 4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is QXYGYYQHAWZCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O3/c20-14-9-12(10-21)1-2-15(14)26-7-8-29-16-17(22-11-23-18(16)26)24-13-3-5-25(6-4-13)19(27)28/h1-2,9,11,13H,3-8H2,(H,27,28)(H,22,23,24).
What are the key properties of 4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid?
4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 398.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(4-cyano-2-fluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175007348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).