[2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol

C23H39FN2O7 — CID 170432775

IUPAC[2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol
SMILESCOCCOCCOCCOCCOCCOCC1(F)CCC(c2nccc(CO)n2)CC1
InChIInChI=1S/C23H39FN2O7/c1-28-8-9-29-10-11-30-12-13-31-14-15-32-16-17-33-19-23(24)5-2-20(3-6-23)22-25-7-4-21(18-27)26-22/h4,7,20,27H,2-3,5-6,8-19H2,1H3
InChIKeyKKDPPDVWHHWSFN-UHFFFAOYSA-N
MW474.57 g/mol
LogP2.06
Rot. Bonds19

About [2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol

[2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol (PubChem CID 170432775) has the molecular formula C23H39FN2O7 and a molecular weight of 474.57 g/mol. Its IUPAC name is [2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol.

Molecular Properties

Compound Name[2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol
PubChem CID170432775
Molecular FormulaC23H39FN2O7
Molecular Weight474.57 g/mol
Exact Mass474.27
IUPAC Name[2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol
SMILESCOCCOCCOCCOCCOCCOCC1(F)CCC(c2nccc(CO)n2)CC1
InChIInChI=1S/C23H39FN2O7/c1-28-8-9-29-10-11-30-12-13-31-14-15-32-16-17-33-19-23(24)5-2-20(3-6-23)22-25-7-4-21(18-27)26-22/h4,7,20,27H,2-3,5-6,8-19H2,1H3
InChIKeyKKDPPDVWHHWSFN-UHFFFAOYSA-N
XLogP2.06
TPSA101.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol?
The IUPAC name of [2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol (CID 170432775) is [2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol.
What is the SMILES notation for [2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol?
The canonical SMILES for [2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol is COCCOCCOCCOCCOCCOCC1(F)CCC(c2nccc(CO)n2)CC1.
What is the InChIKey of [2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol?
The InChIKey is KKDPPDVWHHWSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FN2O7/c1-28-8-9-29-10-11-30-12-13-31-14-15-32-16-17-33-19-23(24)5-2-20(3-6-23)22-25-7-4-21(18-27)26-22/h4,7,20,27H,2-3,5-6,8-19H2,1H3.
What are the key properties of [2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol?
[2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol has a molecular weight of 474.57 g/mol, XLogP of 2.06, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol is sourced from PubChem (CID 170432775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).