2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde

C20H29FN2O2 — CID 88669370

IUPAC2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde
SMILESCCC(=O)CCC1CCC(C(C=O)c2ncc(CCCF)cn2)CC1
InChIInChI=1S/C20H29FN2O2/c1-2-18(25)10-7-15-5-8-17(9-6-15)19(14-24)20-22-12-16(13-23-20)4-3-11-21/h12-15,17,19H,2-11H2,1H3
InChIKeyCVBDQWVGDAROFU-UHFFFAOYSA-N
MW348.46 g/mol
LogP4.23
Rot. Bonds10

About 2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde

2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde (PubChem CID 88669370) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde
PubChem CID88669370
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde
SMILESCCC(=O)CCC1CCC(C(C=O)c2ncc(CCCF)cn2)CC1
InChIInChI=1S/C20H29FN2O2/c1-2-18(25)10-7-15-5-8-17(9-6-15)19(14-24)20-22-12-16(13-23-20)4-3-11-21/h12-15,17,19H,2-11H2,1H3
InChIKeyCVBDQWVGDAROFU-UHFFFAOYSA-N
XLogP4.23
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.23
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 2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde?
The IUPAC name of 2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde (CID 88669370) is 2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde?
The canonical SMILES for 2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde is CCC(=O)CCC1CCC(C(C=O)c2ncc(CCCF)cn2)CC1.
What is the InChIKey of 2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde?
The InChIKey is CVBDQWVGDAROFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-2-18(25)10-7-15-5-8-17(9-6-15)19(14-24)20-22-12-16(13-23-20)4-3-11-21/h12-15,17,19H,2-11H2,1H3.
What are the key properties of 2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde?
2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde has a molecular weight of 348.46 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluoropropyl)pyrimidin-2-yl]-2-[4-(3-oxopentyl)cyclohexyl]acetaldehyde is sourced from PubChem (CID 88669370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).