4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C21H21F3N6O2 — CID 90414511

IUPAC4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(C(F)F)C1COC(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(F)cc3)cn2)n1
InChIInChI=1S/C21H21F3N6O2/c1-12(19(23)24)17-10-32-21(31)30(17)18-7-8-25-20(28-18)27-13(2)16-9-29(11-26-16)15-5-3-14(22)4-6-15/h3-9,11-13,17,19H,10H2,1-2H3,(H,25,27,28)/t12?,13-,17?/m0/s1
InChIKeyDKEIWINCRUGBON-JZLYGMAVSA-N
MW446.43 g/mol
LogP4.20
Rot. Bonds7

About 4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90414511) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90414511
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(C(F)F)C1COC(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(F)cc3)cn2)n1
InChIInChI=1S/C21H21F3N6O2/c1-12(19(23)24)17-10-32-21(31)30(17)18-7-8-25-20(28-18)27-13(2)16-9-29(11-26-16)15-5-3-14(22)4-6-15/h3-9,11-13,17,19H,10H2,1-2H3,(H,25,27,28)/t12?,13-,17?/m0/s1
InChIKeyDKEIWINCRUGBON-JZLYGMAVSA-N
XLogP4.20
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90414511) is 4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(C(F)F)C1COC(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(F)cc3)cn2)n1.
What is the InChIKey of 4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is DKEIWINCRUGBON-JZLYGMAVSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-12(19(23)24)17-10-32-21(31)30(17)18-7-8-25-20(28-18)27-13(2)16-9-29(11-26-16)15-5-3-14(22)4-6-15/h3-9,11-13,17,19H,10H2,1-2H3,(H,25,27,28)/t12?,13-,17?/m0/s1.
What are the key properties of 4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 446.43 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90414511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).