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

C15H19FN2O4 — CID 169178229

IUPACmethyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate
SMILESCOCOc1nc(C2=CCC(CC(=O)OC)CC2)ncc1F
InChIInChI=1S/C15H19FN2O4/c1-20-9-22-15-12(16)8-17-14(18-15)11-5-3-10(4-6-11)7-13(19)21-2/h5,8,10H,3-4,6-7,9H2,1-2H3
InChIKeyXXJQXXKCIRJFNM-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.35
Rot. Bonds6

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

methyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate (PubChem CID 169178229) has the molecular formula C15H19FN2O4 and a molecular weight of 310.33 g/mol. Its IUPAC name is methyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate
PubChem CID169178229
Molecular FormulaC15H19FN2O4
Molecular Weight310.33 g/mol
Exact Mass310.13
IUPAC Namemethyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate
SMILESCOCOc1nc(C2=CCC(CC(=O)OC)CC2)ncc1F
InChIInChI=1S/C15H19FN2O4/c1-20-9-22-15-12(16)8-17-14(18-15)11-5-3-10(4-6-11)7-13(19)21-2/h5,8,10H,3-4,6-7,9H2,1-2H3
InChIKeyXXJQXXKCIRJFNM-UHFFFAOYSA-N
XLogP2.35
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohexyl]acetate
CID 169178267
2-[4-[5-Fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]ethanol
CID 169178320
2-[4-[5-Fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetaldehyde
CID 169178335
2-[4-[5-Fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohexyl]acetic acid
CID 175929301
2-[4-[5-Fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetic acid
CID 175929307
1-[4-[5-Fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]ethanol
CID 176130115
Ethyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate
CID 176189292

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate (CID 169178229) is methyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate is COCOc1nc(C2=CCC(CC(=O)OC)CC2)ncc1F.
What is the InChIKey of methyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate?
The InChIKey is XXJQXXKCIRJFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O4/c1-20-9-22-15-12(16)8-17-14(18-15)11-5-3-10(4-6-11)7-13(19)21-2/h5,8,10H,3-4,6-7,9H2,1-2H3.
What are the key properties of methyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate?
methyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate has a molecular weight of 310.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 169178229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).