(4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one

C21H19Cl2FN6O2 — CID 155532071

IUPAC(4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4cc(Cl)cc(Cl)c4)cn3)CC2)n1
InChIInChI=1S/C21H19Cl2FN6O2/c1-12(24)16-10-32-20(31)30(16)18-2-5-25-19(27-18)28-21(3-4-21)17-9-29(11-26-17)15-7-13(22)6-14(23)8-15/h2,5-9,11-12,16H,3-4,10H2,1H3,(H,25,27,28)/t12-,16+/m0/s1
InChIKeyDDHCWTHCUVYSEV-BLLLJJGKSA-N
MW477.33 g/mol
LogP4.75
Rot. Bonds6

About (4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (PubChem CID 155532071) has the molecular formula C21H19Cl2FN6O2 and a molecular weight of 477.33 g/mol. Its IUPAC name is (4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
PubChem CID155532071
Molecular FormulaC21H19Cl2FN6O2
Molecular Weight477.33 g/mol
Exact Mass476.09
IUPAC Name(4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4cc(Cl)cc(Cl)c4)cn3)CC2)n1
InChIInChI=1S/C21H19Cl2FN6O2/c1-12(24)16-10-32-20(31)30(16)18-2-5-25-19(27-18)28-21(3-4-21)17-9-29(11-26-17)15-7-13(22)6-14(23)8-15/h2,5-9,11-12,16H,3-4,10H2,1H3,(H,25,27,28)/t12-,16+/m0/s1
InChIKeyDDHCWTHCUVYSEV-BLLLJJGKSA-N
XLogP4.75
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (CID 155532071) is (4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4cc(Cl)cc(Cl)c4)cn3)CC2)n1.
What is the InChIKey of (4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The InChIKey is DDHCWTHCUVYSEV-BLLLJJGKSA-N. The full InChI is InChI=1S/C21H19Cl2FN6O2/c1-12(24)16-10-32-20(31)30(16)18-2-5-25-19(27-18)28-21(3-4-21)17-9-29(11-26-17)15-7-13(22)6-14(23)8-15/h2,5-9,11-12,16H,3-4,10H2,1H3,(H,25,27,28)/t12-,16+/m0/s1.
What are the key properties of (4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one has a molecular weight of 477.33 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 155532071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).