1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde

C15H22FN3O — CID 175512081

IUPAC1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde
SMILESCC(C)CCc1nc(N2CCC(C=O)CC2)ncc1F
InChIInChI=1S/C15H22FN3O/c1-11(2)3-4-14-13(16)9-17-15(18-14)19-7-5-12(10-20)6-8-19/h9-12H,3-8H2,1-2H3
InChIKeyJEGDFIWOTVZZKL-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.62
Rot. Bonds5

About 1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde

1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde (PubChem CID 175512081) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde
PubChem CID175512081
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde
SMILESCC(C)CCc1nc(N2CCC(C=O)CC2)ncc1F
InChIInChI=1S/C15H22FN3O/c1-11(2)3-4-14-13(16)9-17-15(18-14)19-7-5-12(10-20)6-8-19/h9-12H,3-8H2,1-2H3
InChIKeyJEGDFIWOTVZZKL-UHFFFAOYSA-N
XLogP2.62
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde (CID 175512081) is 1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde is CC(C)CCc1nc(N2CCC(C=O)CC2)ncc1F.
What is the InChIKey of 1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde?
The InChIKey is JEGDFIWOTVZZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-11(2)3-4-14-13(16)9-17-15(18-14)19-7-5-12(10-20)6-8-19/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde?
1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde has a molecular weight of 279.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 175512081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).