3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid

C14H19ClFN5O3 — CID 89401388

IUPAC3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(N(c2ccncn2)C2OC(Cl)CNC2F)C1
InChIInChI=1S/C14H19ClFN5O3/c15-10-6-18-12(16)13(24-10)21(11-3-4-17-8-19-11)9-2-1-5-20(7-9)14(22)23/h3-4,8-10,12-13,18H,1-2,5-7H2,(H,22,23)
InChIKeyFHDWGSTZYNRDHV-UHFFFAOYSA-N
MW359.79 g/mol
LogP1.23
Rot. Bonds3

About 3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid

3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid (PubChem CID 89401388) has the molecular formula C14H19ClFN5O3 and a molecular weight of 359.79 g/mol. Its IUPAC name is 3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid
PubChem CID89401388
Molecular FormulaC14H19ClFN5O3
Molecular Weight359.79 g/mol
Exact Mass359.12
IUPAC Name3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(N(c2ccncn2)C2OC(Cl)CNC2F)C1
InChIInChI=1S/C14H19ClFN5O3/c15-10-6-18-12(16)13(24-10)21(11-3-4-17-8-19-11)9-2-1-5-20(7-9)14(22)23/h3-4,8-10,12-13,18H,1-2,5-7H2,(H,22,23)
InChIKeyFHDWGSTZYNRDHV-UHFFFAOYSA-N
XLogP1.23
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid (CID 89401388) is 3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid is O=C(O)N1CCCC(N(c2ccncn2)C2OC(Cl)CNC2F)C1.
What is the InChIKey of 3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid?
The InChIKey is FHDWGSTZYNRDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN5O3/c15-10-6-18-12(16)13(24-10)21(11-3-4-17-8-19-11)9-2-1-5-20(7-9)14(22)23/h3-4,8-10,12-13,18H,1-2,5-7H2,(H,22,23).
What are the key properties of 3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid?
3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid has a molecular weight of 359.79 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 89401388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).