[2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol

C17H25FN2O4 — CID 138609430

IUPAC[2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol
SMILESOCc1ccnc(C2CCC(F)(COCC3COCCO3)CC2)n1
InChIInChI=1S/C17H25FN2O4/c18-17(12-23-11-15-10-22-7-8-24-15)4-1-13(2-5-17)16-19-6-3-14(9-21)20-16/h3,6,13,15,21H,1-2,4-5,7-12H2
InChIKeyKHDBUFNIIZNKOC-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.77
Rot. Bonds6

About [2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol

[2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol (PubChem CID 138609430) has the molecular formula C17H25FN2O4 and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol.

Molecular Properties

Compound Name[2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol
PubChem CID138609430
Molecular FormulaC17H25FN2O4
Molecular Weight340.40 g/mol
Exact Mass340.18
IUPAC Name[2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol
SMILESOCc1ccnc(C2CCC(F)(COCC3COCCO3)CC2)n1
InChIInChI=1S/C17H25FN2O4/c18-17(12-23-11-15-10-22-7-8-24-15)4-1-13(2-5-17)16-19-6-3-14(9-21)20-16/h3,6,13,15,21H,1-2,4-5,7-12H2
InChIKeyKHDBUFNIIZNKOC-UHFFFAOYSA-N
XLogP1.77
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methanol
CID 137500976
[2-(3,3-Difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methanol
CID 137501042
[2-[(4S)-4-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methanol
CID 137501102
[2-[(4S)-4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methanol
CID 137501242
[2-[4-Fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methanol
CID 137501274
[2-[(4R)-4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methanol
CID 137501335
[2-[4-Fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methanol
CID 137501349
[2-[4-[2-(1,4-Dioxan-2-ylmethoxy)ethoxymethyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]methanol
CID 137501444
[2-[4-Fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methanol
CID 137501467
[2-(4,4-Difluorocyclohexyl)pyrimidin-4-yl]methanol
CID 137501558
[2-[4-Fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methanol
CID 137501597
[2-[4-Fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]pyrimidin-4-yl]methanol
CID 137501603

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol?
The IUPAC name of [2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol (CID 138609430) is [2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol.
What is the SMILES notation for [2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol?
The canonical SMILES for [2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol is OCc1ccnc(C2CCC(F)(COCC3COCCO3)CC2)n1.
What is the InChIKey of [2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol?
The InChIKey is KHDBUFNIIZNKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O4/c18-17(12-23-11-15-10-22-7-8-24-15)4-1-13(2-5-17)16-19-6-3-14(9-21)20-16/h3,6,13,15,21H,1-2,4-5,7-12H2.
What are the key properties of [2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol?
[2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol has a molecular weight of 340.40 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,4-dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol is sourced from PubChem (CID 138609430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).