2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde

C14H17FN2O3 — CID 169178335

IUPAC2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde
SMILESCOCOc1nc(C2=CCC(CC=O)CC2)ncc1F
InChIInChI=1S/C14H17FN2O3/c1-19-9-20-14-12(15)8-16-13(17-14)11-4-2-10(3-5-11)6-7-18/h4,7-8,10H,2-3,5-6,9H2,1H3
InChIKeyPAQZFIJIEKPLSH-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.37
Rot. Bonds6

About 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde

2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde (PubChem CID 169178335) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde
PubChem CID169178335
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde
SMILESCOCOc1nc(C2=CCC(CC=O)CC2)ncc1F
InChIInChI=1S/C14H17FN2O3/c1-19-9-20-14-12(15)8-16-13(17-14)11-4-2-10(3-5-11)6-7-18/h4,7-8,10H,2-3,5-6,9H2,1H3
InChIKeyPAQZFIJIEKPLSH-UHFFFAOYSA-N
XLogP2.37
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde (CID 169178335) is 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde is COCOc1nc(C2=CCC(CC=O)CC2)ncc1F.
What is the InChIKey of 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde?
The InChIKey is PAQZFIJIEKPLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-19-9-20-14-12(15)8-16-13(17-14)11-4-2-10(3-5-11)6-7-18/h4,7-8,10H,2-3,5-6,9H2,1H3.
What are the key properties of 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde?
2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde has a molecular weight of 280.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde is sourced from PubChem (CID 169178335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).