4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid

C12H12FN5O2 — CID 18465295

IUPAC4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncnc3cnc(F)cc23)CC1
InChIInChI=1S/C12H12FN5O2/c13-10-5-8-9(6-14-10)15-7-16-11(8)17-1-3-18(4-2-17)12(19)20/h5-7H,1-4H2,(H,19,20)
InChIKeyBXMUUQYBMMFJEM-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.96
Rot. Bonds1

About 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid

4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid (PubChem CID 18465295) has the molecular formula C12H12FN5O2 and a molecular weight of 277.26 g/mol. Its IUPAC name is 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
PubChem CID18465295
Molecular FormulaC12H12FN5O2
Molecular Weight277.26 g/mol
Exact Mass277.10
IUPAC Name4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncnc3cnc(F)cc23)CC1
InChIInChI=1S/C12H12FN5O2/c13-10-5-8-9(6-14-10)15-7-16-11(8)17-1-3-18(4-2-17)12(19)20/h5-7H,1-4H2,(H,19,20)
InChIKeyBXMUUQYBMMFJEM-UHFFFAOYSA-N
XLogP0.96
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid (CID 18465295) is 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncnc3cnc(F)cc23)CC1.
What is the InChIKey of 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is BXMUUQYBMMFJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O2/c13-10-5-8-9(6-14-10)15-7-16-11(8)17-1-3-18(4-2-17)12(19)20/h5-7H,1-4H2,(H,19,20).
What are the key properties of 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 277.26 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 18465295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).