3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride

C₂₇H₃₂ClFN₆O₄ — CID 11656968

About 3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride

3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride (PubChem CID 11656968) has the molecular formula C₂₇H₃₂ClFN₆O₄ and a molecular weight of 559.04 g/mol. Its IUPAC name is 3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride
• PubChem CID: 11656968
• Molecular Formula: C₂₇H₃₂ClFN₆O₄
• Molecular Weight: 559.04 g/mol
• Exact Mass: 558.22
• IUPAC Name: 3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride
• SMILES: Cl.O=C1OCCN1C1CCC(Nc2nccc(-c3cn(C4CCOCC4)c(=O)n3-c3ccc(F)cc3)n2)CC1
• InChI: InChI=1S/C27H31FN6O4.ClH/c28-18-1-5-22(6-2-18)34-24(17-33(26(34)35)21-10-14-37-15-11-21)23-9-12-29-25(31-23)30-19-3-7-20(8-4-19)32-13-16-38-27(32)36;/h1-2,5-6,9,12,17,19-21H,3-4,7-8,10-11,13-16H2,(H,29,30,31);1H
• InChIKey: CPBVLFVUHJDXSH-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 103.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.04
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride?

The IUPAC name of 3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride (CID 11656968) is 3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride.

What is the SMILES notation for 3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride?

The canonical SMILES for 3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride is Cl.O=C1OCCN1C1CCC(Nc2nccc(-c3cn(C4CCOCC4)c(=O)n3-c3ccc(F)cc3)n2)CC1.

What is the InChIKey of 3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride?

The InChIKey is CPBVLFVUHJDXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O4.ClH/c28-18-1-5-22(6-2-18)34-24(17-33(26(34)35)21-10-14-37-15-11-21)23-9-12-29-25(31-23)30-19-3-7-20(8-4-19)32-13-16-38-27(32)36;/h1-2,5-6,9,12,17,19-21H,3-4,7-8,10-11,13-16H2,(H,29,30,31);1H.

What are the key properties of 3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride?

3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride has a molecular weight of 559.04 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[3-(4-fluorophenyl)-1-(oxan-4-yl)-2-oxoimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-1,3-oxazolidin-2-one;hydrochloride is sourced from PubChem (CID 11656968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11656968 — identifiers, structure, computed properties (public domain)

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