1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone

C39H45FN4O3 — CID 159930346

About 1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone

1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone (PubChem CID 159930346) has the molecular formula C39H45FN4O3 and a molecular weight of 636.81 g/mol. Its IUPAC name is 1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone
• PubChem CID: 159930346
• Molecular Formula: C39H45FN4O3
• Molecular Weight: 636.81 g/mol
• Exact Mass: 636.35
• IUPAC Name: 1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone
• SMILES: CCC(=O)c1cnc(CC2(c3cccc(F)c3)CCCCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCCCC2)nc1
• InChI: InChI=1S/C20H23FN2O.C19H22N2O2/c1-2-18(24)15-13-22-19(23-14-15)12-20(9-4-3-5-10-20)16-7-6-8-17(21)11-16;22-14-17(23)15-12-20-18(21-13-15)11-19(9-5-2-6-10-19)16-7-3-1-4-8-16/h6-8,11,13-14H,2-5,9-10,12H2,1H3;1,3-4,7-8,12-13,22H,2,5-6,9-11,14H2
• InChIKey: NZOCOUZSPWQABM-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 105.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.81
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone?

The IUPAC name of 1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone (CID 159930346) is 1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone?

The canonical SMILES for 1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone is CCC(=O)c1cnc(CC2(c3cccc(F)c3)CCCCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCCCC2)nc1.

What is the InChIKey of 1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone?

The InChIKey is NZOCOUZSPWQABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O.C19H22N2O2/c1-2-18(24)15-13-22-19(23-14-15)12-20(9-4-3-5-10-20)16-7-6-8-17(21)11-16;22-14-17(23)15-12-20-18(21-13-15)11-19(9-5-2-6-10-19)16-7-3-1-4-8-16/h6-8,11,13-14H,2-5,9-10,12H2,1H3;1,3-4,7-8,12-13,22H,2,5-6,9-11,14H2.

What are the key properties of 1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone?

1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone has a molecular weight of 636.81 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-(3-fluorophenyl)cyclohexyl]methyl]pyrimidin-5-yl]propan-1-one;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 159930346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).