4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde

C13H14F3N5O2 — CID 166879722

IUPAC4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ncnc3c2C(C(F)(F)F)CC(=O)N3)CC1
InChIInChI=1S/C13H14F3N5O2/c14-13(15,16)8-5-9(23)19-11-10(8)12(18-6-17-11)21-3-1-20(7-22)2-4-21/h6-8H,1-5H2,(H,17,18,19,23)
InChIKeyNIMIPHNVJSXKSJ-UHFFFAOYSA-N
MW329.28 g/mol
LogP0.74
Rot. Bonds2

About 4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 166879722) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID166879722
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ncnc3c2C(C(F)(F)F)CC(=O)N3)CC1
InChIInChI=1S/C13H14F3N5O2/c14-13(15,16)8-5-9(23)19-11-10(8)12(18-6-17-11)21-3-1-20(7-22)2-4-21/h6-8H,1-5H2,(H,17,18,19,23)
InChIKeyNIMIPHNVJSXKSJ-UHFFFAOYSA-N
XLogP0.74
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 166879722) is 4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2ncnc3c2C(C(F)(F)F)CC(=O)N3)CC1.
What is the InChIKey of 4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is NIMIPHNVJSXKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c14-13(15,16)8-5-9(23)19-11-10(8)12(18-6-17-11)21-3-1-20(7-22)2-4-21/h6-8H,1-5H2,(H,17,18,19,23).
What are the key properties of 4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 329.28 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-oxo-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 166879722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).