(4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C20H23F3N4O3 — CID 90452007

IUPAC(4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1cc(N2C(=O)OC[C@@H]2[C@@H](C)O)nc(N[C@@H](C)c2ccc(C(C)(F)F)cc2F)n1
InChIInChI=1S/C20H23F3N4O3/c1-10-7-17(27-16(12(3)28)9-30-19(27)29)26-18(24-10)25-11(2)14-6-5-13(8-15(14)21)20(4,22)23/h5-8,11-12,16,28H,9H2,1-4H3,(H,24,25,26)/t11-,12+,16+/m0/s1
InChIKeyMFKGBSTYHGRYAC-HWWQOWPSSA-N
MW424.42 g/mol
LogP3.91
Rot. Bonds6

About (4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90452007) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90452007
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name(4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1cc(N2C(=O)OC[C@@H]2[C@@H](C)O)nc(N[C@@H](C)c2ccc(C(C)(F)F)cc2F)n1
InChIInChI=1S/C20H23F3N4O3/c1-10-7-17(27-16(12(3)28)9-30-19(27)29)26-18(24-10)25-11(2)14-6-5-13(8-15(14)21)20(4,22)23/h5-8,11-12,16,28H,9H2,1-4H3,(H,24,25,26)/t11-,12+,16+/m0/s1
InChIKeyMFKGBSTYHGRYAC-HWWQOWPSSA-N
XLogP3.91
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90452007) is (4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is Cc1cc(N2C(=O)OC[C@@H]2[C@@H](C)O)nc(N[C@@H](C)c2ccc(C(C)(F)F)cc2F)n1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is MFKGBSTYHGRYAC-HWWQOWPSSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-10-7-17(27-16(12(3)28)9-30-19(27)29)26-18(24-10)25-11(2)14-6-5-13(8-15(14)21)20(4,22)23/h5-8,11-12,16,28H,9H2,1-4H3,(H,24,25,26)/t11-,12+,16+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 424.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90452007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).